From a4875974ee4764c5d6fa36228d1c0934401ddb73 Mon Sep 17 00:00:00 2001 From: Tobias Opialla Date: Tue, 29 Sep 2020 01:03:40 +0200 Subject: [PATCH] Added msp files for the databases Added one msp file for each column vendor, so they adhere to current MAUI-SILVIA standards --- 20200929_Ident_Mix_Database_Agilent.msp | 4411 +++++++++++++++++++++++ 20200929_Ident_Mix_Database_Restek.msp | 4300 ++++++++++++++++++++++ 20200929_Ident_Mix_Database_Thermo.msp | 4157 +++++++++++++++++++++ 3 files changed, 12868 insertions(+) create mode 100644 20200929_Ident_Mix_Database_Agilent.msp create mode 100644 20200929_Ident_Mix_Database_Restek.msp create mode 100644 20200929_Ident_Mix_Database_Thermo.msp diff --git a/20200929_Ident_Mix_Database_Agilent.msp b/20200929_Ident_Mix_Database_Agilent.msp new file mode 100644 index 0000000..50b9a30 --- /dev/null +++ b/20200929_Ident_Mix_Database_Agilent.msp @@ -0,0 +1,4411 @@ +Name: Pyruvic acid_(1MEOX)(1TMS)_MP_RI: +1047_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 0 +Num Peaks: 40 + 70 25; 71 12; 72 110; 73 999; 74 291; + 75 103; 76 11; 77 4; 83 1; 84 17; + 85 4; 86 7; 88 1; 89 255; 90 21; + 91 10; 98 3; 99 77; 100 60; 101 9; + 102 1; 103 4; 114 9; 115 95; 116 13; + 117 24; 118 3; 119 2; 130 2; 143 3; + 158 17; 159 6; 174 252; 175 30; 176 10; + 189 5; 191 2; 207 18; 208 3; 209 1; + +Name: Lactic acid_(2TMS)_MP_RI: +1053_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 1 +Num Peaks: 47 + 70 6; 71 8; 72 33; 73 999; 74 86; + 75 174; 76 12; 77 12; 85 1; 86 2; + 87 31; 88 36; 89 8; 94 1; 99 1; + 101 23; 102 18; 103 17; 104 2; 105 6; + 113 1; 115 12; 116 5; 117 372; 118 40; + 119 21; 120 1; 129 7; 130 1; 131 27; + 132 4; 133 59; 134 8; 135 4; 147 423; + 148 67; 149 36; 150 3; 175 2; 190 39; + 191 64; 192 14; 193 5; 203 2; 219 14; + 220 2; 221 1; + +Name: Valine_(1TMS)_BP_RI: +1085_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 2 +Num Peaks: 37 + 70 17; 71 10; 72 999; 73 239; 74 111; + 75 277; 76 24; 77 16; 82 4; 83 1; + 85 3; 86 8; 87 28; 88 5; 91 7; + 92 1; 102 10; 103 30; 104 2; 105 1; + 112 1; 113 5; 114 1; 117 1; 118 1; + 128 16; 129 4; 130 36; 131 8; 132 2; + 146 35; 147 4; 156 27; 157 5; 158 2; + 174 15; 175 2; + +Name: Alanine_(2TMS)_BP_RI: +1091_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 3 +Num Peaks: 52 + 70 19; 72 28; 73 999; 74 97; 75 147; + 76 12; 77 11; 82 1; 83 1; 84 4; + 86 40; 87 10; 88 7; 89 2; 94 14; + 95 1; 98 2; 99 1; 100 59; 101 19; + 102 20; 103 42; 104 4; 105 5; 112 1; + 113 1; 114 9; 115 12; 116 858; 117 105; + 118 35; 119 6; 128 13; 129 2; 130 5; + 131 16; 132 7; 133 24; 134 3; 135 1; + 144 3; 146 2; 147 169; 148 27; 149 14; + 150 1; 174 1; 190 32; 191 7; 192 2; + 218 7; 219 1; + +Name: Acetoacetic acid_(1MEOX)(1TMS)_BP_RI: +1113_IDENT:C+D +Author: contrib by M. Pietzke +ID: 4 +Num Peaks: 65 + 60 24; 61 56; 62 4; 63 2; 67 4; + 68 8; 69 3; 70 17; 71 8; 72 65; + 73 999; 74 93; 75 324; 76 22; 77 19; + 78 1; 79 1; 80 1; 81 1; 82 56; + 83 6; 84 8; 85 7; 86 5; 87 3; + 88 14; 89 437; 90 35; 91 19; 92 1; + 94 3; 97 2; 98 19; 99 7; 100 3; + 101 19; 102 2; 103 9; 104 1; 112 54; + 113 29; 114 48; 115 6; 116 20; 117 38; + 118 4; 119 1; 128 2; 129 1; 130 1; + 132 2; 144 9; 145 1; 146 1; 156 42; + 157 5; 158 2; 172 26; 173 4; 174 1; + 188 12; 189 1; 203 31; 204 4; 205 1; + +Name: Glycine_(2TMS)_BP_RI: +1117_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 5 +Num Peaks: 44 + 70 14; 71 8; 72 52; 73 999; 74 96; + 75 152; 76 9; 77 3; 81 6; 83 1; + 85 2; 86 45; 87 31; 88 12; 89 2; + 100 10; 101 12; 102 927; 103 135; 104 40; + 105 2; 106 1; 114 4; 115 5; 117 14; + 118 2; 119 4; 130 3; 131 28; 132 13; + 133 20; 134 3; 146 1; 147 281; 148 44; + 149 21; 150 2; 160 1; 176 40; 177 7; + 178 1; 204 35; 205 6; 206 3; + +Name: Acetoacetic acid_(1MEOX)(1TMS)_MP_RI: +1132_IDENT:C+D +Author: contrib by M. Pietzke +ID: 6 +Num Peaks: 64 + 60 21; 61 55; 62 4; 63 2; 67 4; + 68 8; 69 3; 70 14; 71 7; 72 61; + 73 999; 74 94; 75 341; 76 23; 77 19; + 78 1; 79 1; 82 32; 83 5; 84 9; + 85 7; 86 14; 87 4; 88 20; 89 295; + 90 24; 91 20; 92 1; 94 3; 97 1; + 98 13; 99 6; 100 6; 101 24; 102 8; + 103 16; 104 2; 105 1; 112 4; 113 25; + 114 49; 115 7; 116 84; 117 44; 118 16; + 119 3; 128 1; 129 1; 130 3; 131 1; + 132 3; 144 13; 145 1; 156 3; 158 1; + 172 24; 173 4; 174 1; 188 72; 189 9; + 190 3; 203 33; 204 4; 205 1; + +Name: Leucine_(1TMS)_BP_RI: +1153_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 7 +Num Peaks: 40 + 70 59; 71 13; 72 7; 73 312; 74 116; + 75 423; 76 41; 77 27; 83 1; 84 16; + 85 12; 86 999; 87 89; 88 6; 89 1; + 91 5; 96 7; 99 4; 100 6; 102 11; + 103 55; 104 15; 105 5; 114 1; 118 1; + 128 7; 129 17; 130 29; 131 15; 132 4; + 142 6; 143 1; 144 3; 146 39; 160 1; + 170 25; 171 12; 172 1; 188 24; 189 1; + +Name: Butanoic acid_ 3-hydroxy-_(2TMS)_MP_RI: +1155_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 8 +Num Peaks: 73 + 70 12; 71 16; 72 59; 73 999; 74 103; + 75 552; 76 41; 77 31; 78 1; 79 3; + 83 1; 84 1; 85 10; 87 17; 88 113; + 89 15; 90 1; 91 2; 97 1; 98 1; + 99 30; 100 4; 101 53; 102 9; 103 18; + 104 2; 105 7; 106 1; 109 3; 113 2; + 115 60; 116 14; 117 398; 118 42; 119 26; + 120 1; 129 4; 130 59; 131 41; 132 8; + 133 94; 134 12; 135 6; 142 1; 143 17; + 144 1; 145 1; 146 1; 147 713; 148 113; + 149 62; 150 6; 151 1; 157 1; 158 1; + 161 1; 162 1; 163 1; 175 1; 189 17; + 190 3; 191 165; 192 29; 193 13; 194 1; + 204 10; 205 2; 206 1; 217 2; 231 1; + 233 39; 234 7; 235 3; + +Name: Butanoic acid_ 2-amino-_(2TMS)_MP_RI: +1167_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 9 +Num Peaks: 61 + 70 13; 71 9; 72 25; 73 999; 74 97; + 75 143; 76 10; 77 11; 81 8; 82 6; + 83 2; 84 8; 85 8; 86 28; 87 10; + 88 4; 95 2; 96 3; 97 1; 98 22; + 99 4; 100 59; 101 16; 102 9; 103 27; + 104 3; 105 3; 112 1; 113 1; 114 24; + 115 15; 116 6; 117 11; 118 2; 119 2; + 126 1; 128 7; 129 5; 130 742; 131 101; + 132 39; 133 27; 134 3; 135 2; 142 18; + 143 2; 144 2; 146 3; 147 129; 148 20; + 149 11; 150 1; 158 2; 160 1; 174 2; + 204 26; 205 8; 206 2; 218 11; 219 1; + 232 4; + +Name: Proline_(1TMS)_BP_RI: +1173_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 10 +Num Peaks: 22 + 70 999; 71 54; 72 11; 73 71; 74 11; + 75 167; 76 9; 77 8; 86 3; 98 1; + 99 1; 100 1; 101 1; 103 68; 104 4; + 105 2; 130 2; 144 7; 145 1; 170 1; + 172 17; 173 1; + +Name: Isoleucine_(1TMS)_BP_RI: +1175_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 11 +Num Peaks: 55 + 70 42; 71 6; 72 10; 73 266; 74 107; + 75 322; 76 29; 77 16; 81 1; 82 1; + 83 1; 84 15; 85 9; 86 999; 87 99; + 88 11; 89 2; 91 9; 92 2; 93 1; + 96 7; 97 1; 98 1; 99 6; 100 4; + 101 1; 102 16; 103 37; 104 6; 105 4; + 114 1; 116 1; 117 3; 118 4; 119 1; + 120 1; 127 4; 128 1; 130 44; 131 18; + 132 10; 142 17; 143 5; 144 2; 146 55; + 147 6; 148 2; 158 1; 160 1; 170 26; + 171 7; 172 1; 174 1; 188 22; 189 2; + +Name: Alanine_ beta-_(2TMS)_BP_RI: +1189_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 12 +Num Peaks: 49 + 70 14; 72 74; 73 999; 74 143; 75 278; + 76 15; 77 5; 81 19; 84 4; 86 104; + 87 19; 88 16; 98 3; 99 94; 100 81; + 101 32; 102 784; 103 88; 104 26; 105 5; + 115 23; 116 30; 117 96; 118 7; 119 6; + 129 12; 130 2; 131 46; 132 17; 133 34; + 134 1; 142 2; 147 440; 148 76; 149 35; + 150 2; 160 2; 176 271; 177 40; 178 18; + 179 1; 189 2; 190 3; 204 5; 216 6; + 217 1; 218 65; 219 10; 220 4; + +Name: Isobutanoic acid_ 3-amino-_(2TMS)_BP_RI: +1208_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 13 +Num Peaks: 64 + 70 19; 71 11; 72 40; 73 893; 74 105; + 75 194; 76 16; 77 14; 81 12; 84 9; + 85 9; 86 63; 87 19; 88 10; 89 5; + 94 2; 96 2; 98 3; 99 5; 100 39; + 101 13; 102 999; 103 107; 104 42; 105 4; + 112 1; 113 11; 114 16; 115 18; 116 7; + 117 11; 119 4; 128 2; 129 9; 130 13; + 131 56; 132 14; 133 24; 134 3; 135 1; + 142 3; 143 4; 144 1; 146 2; 147 163; + 148 26; 149 14; 150 1; 156 1; 158 1; + 160 1; 174 1; 176 81; 177 14; 178 7; + 202 2; 203 1; 218 38; 219 7; 220 3; + 230 1; 232 14; 233 2; 234 1; + +Name: Valine_(2TMS)_MP_RI: +1213_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 14 +Num Peaks: 65 + 70 24; 71 9; 72 39; 73 999; 74 103; + 75 129; 76 9; 77 10; 82 7; 83 4; + 84 7; 85 8; 86 22; 87 7; 88 3; + 89 1; 96 3; 97 2; 98 7; 99 4; + 100 105; 101 16; 102 10; 103 19; 104 1; + 105 2; 110 1; 112 7; 113 3; 114 21; + 115 8; 116 3; 117 10; 118 3; 119 3; + 128 18; 129 10; 130 14; 131 15; 132 20; + 133 26; 134 4; 135 1; 142 4; 143 3; + 144 557; 145 72; 146 29; 147 116; 148 19; + 149 10; 150 1; 156 12; 157 2; 158 2; + 159 2; 160 3; 163 1; 174 2; 203 4; + 218 79; 219 18; 220 7; 221 1; 246 3; + +Name: Urea_(2TMS)_MP_RI: +1249_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 15 +Num Peaks: 77 + 70 127; 71 105; 72 140; 73 556; 74 226; + 75 198; 76 18; 77 9; 78 42; 79 73; + 80 5; 82 1; 83 6; 84 21; 85 38; + 86 32; 87 90; 88 11; 89 6; 90 7; + 91 1; 96 2; 97 3; 98 5; 99 241; + 100 193; 101 47; 102 27; 103 13; 104 3; + 105 8; 111 10; 112 2; 113 19; 114 22; + 115 35; 116 12; 118 4; 119 2; 127 3; + 128 1; 129 3; 130 82; 131 74; 132 58; + 133 28; 134 5; 135 1; 139 2; 141 6; + 142 1; 143 2; 146 71; 147 999; 148 158; + 149 74; 150 7; 151 1; 155 7; 156 2; + 157 16; 158 2; 159 2; 171 265; 172 46; + 173 70; 174 11; 175 4; 186 11; 187 1; + 188 2; 189 383; 190 67; 191 30; 192 2; + 204 11; 205 1; + +Name: Serine_(2TMS)_BP_RI: +1263_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 16 +Num Peaks: 77 + 70 19; 71 9; 72 33; 73 999; 74 134; + 75 474; 76 41; 77 27; 78 3; 79 3; + 81 9; 82 1; 83 1; 84 5; 85 10; + 86 24; 87 29; 88 49; 89 21; 90 6; + 91 11; 92 1; 93 1; 96 1; 98 2; + 99 4; 100 60; 101 18; 102 36; 103 111; + 104 12; 105 8; 113 1; 114 2; 115 12; + 116 680; 117 87; 118 32; 119 6; 120 1; + 127 1; 128 2; 129 3; 130 46; 131 25; + 132 379; 133 67; 134 19; 135 4; 142 1; + 143 2; 144 75; 145 9; 146 46; 147 82; + 148 15; 149 11; 150 1; 159 26; 160 3; + 161 1; 174 2; 188 9; 189 3; 190 2; + 206 4; 207 1; 216 2; 217 2; 218 1; + 219 18; 220 3; 221 1; 234 12; 235 2; + 236 1; 299 1; + +Name: Leucine_(2TMS)_MP_RI: +1278_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 17 +Num Peaks: 116 + 70 16; 71 10; 72 24; 73 999; 74 93; + 75 110; 76 8; 77 14; 79 2; 80 1; + 81 1; 82 3; 83 3; 84 9; 85 5; + 86 20; 87 7; 88 3; 89 3; 91 1; + 96 2; 97 2; 98 4; 99 8; 100 66; + 101 10; 102 123; 103 29; 104 6; 105 6; + 106 1; 107 2; 109 1; 110 1; 112 2; + 113 2; 114 3; 115 25; 116 26; 117 12; + 118 3; 119 8; 120 1; 121 3; 123 2; + 126 1; 128 17; 129 5; 130 28; 131 17; + 132 15; 133 51; 134 7; 135 10; 136 1; + 137 6; 142 9; 143 2; 144 3; 145 1; + 146 2; 147 77; 148 12; 149 6; 151 3; + 156 2; 157 1; 158 445; 159 66; 160 20; + 161 2; 163 1; 165 2; 167 2; 170 5; + 171 1; 172 1; 174 2; 176 1; 177 2; + 179 1; 181 6; 182 1; 183 2; 189 2; + 191 6; 192 1; 193 9; 194 1; 195 2; + 203 1; 207 6; 208 1; 209 1; 211 19; + 212 2; 213 1; 218 13; 219 2; 220 1; + 225 4; 227 1; 232 16; 233 4; 234 1; + 260 3; 283 4; 284 1; 298 1; 299 59; + 300 15; 301 7; 302 1; 314 8; 315 2; + 316 1; + +Name: Glycerol_(3TMS)_MP_RI: +1280_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 18 +Num Peaks: 76 + 70 7; 71 10; 72 27; 73 999; 74 83; + 75 104; 76 6; 77 7; 83 1; 85 7; + 86 1; 87 11; 88 8; 89 36; 90 3; + 91 1; 99 3; 101 47; 102 6; 103 173; + 104 17; 105 12; 106 1; 113 4; 115 17; + 116 14; 117 202; 118 19; 119 21; 120 2; + 121 1; 128 1; 129 28; 130 4; 131 33; + 132 4; 133 139; 134 18; 135 12; 136 1; + 145 1; 147 322; 148 49; 149 36; 150 4; + 151 2; 159 2; 161 1; 163 5; 165 1; + 174 1; 175 22; 176 4; 177 12; 178 1; + 179 1; 189 4; 190 1; 191 14; 192 3; + 193 2; 203 12; 204 16; 205 107; 206 20; + 207 10; 208 1; 211 1; 217 5; 218 32; + 219 6; 220 2; 221 1; 293 1; 299 5; + 300 1; + +Name: Pyruvic acid_ 3-hydroxy-_(1MEOX)(2TMS)_BP_RI: +1295_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 19 +Num Peaks: 58 + 70 39; 72 29; 73 999; 74 80; 76 16; + 84 537; 85 35; 86 30; 87 8; 88 17; + 89 199; 90 17; 91 6; 98 7; 100 131; + 101 11; 102 19; 103 116; 104 9; 105 14; + 114 179; 115 21; 116 6; 119 6; 128 62; + 129 2; 130 7; 131 20; 132 2; 133 23; + 147 268; 148 38; 149 20; 150 1; 156 4; + 157 5; 158 4; 160 15; 163 13; 164 4; + 172 12; 174 2; 177 22; 178 3; 182 4; + 186 8; 187 1; 188 4; 201 4; 204 10; + 216 1; 218 1; 234 5; 235 1; 246 5; + 262 52; 263 9; 264 4; + +Name: Isoleucine_(2TMS)_MP_RI: +1301_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 20 +Num Peaks: 83 + 70 15; 71 6; 72 27; 73 999; 74 109; + 75 28; 76 7; 77 5; 80 1; 81 1; + 82 5; 83 2; 84 14; 85 8; 86 31; + 87 2; 88 3; 89 2; 90 8; 95 1; + 96 5; 97 4; 98 10; 99 6; 100 122; + 101 21; 102 41; 103 23; 104 3; 105 4; + 110 3; 112 5; 113 3; 114 22; 115 8; + 116 7; 118 1; 119 4; 120 1; 126 2; + 127 1; 128 22; 129 12; 131 11; 132 23; + 133 30; 134 6; 135 2; 142 11; 143 8; + 144 6; 145 1; 147 108; 148 19; 149 12; + 150 1; 156 4; 157 2; 158 673; 159 102; + 160 35; 161 4; 162 1; 163 4; 164 1; + 170 10; 171 2; 172 1; 174 3; 175 1; + 203 6; 204 1; 207 1; 216 1; 218 99; + 219 15; 220 7; 221 1; 232 24; 233 8; + 234 3; 260 4; 261 1; + +Name: Threonine_(2TMS)_BP_RI: +1303_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 21 +Num Peaks: 67 + 70 9; 71 8; 72 27; 73 999; 74 115; + 75 377; 76 29; 77 16; 81 5; 83 2; + 84 7; 85 6; 86 12; 87 59; 88 11; + 89 5; 90 1; 91 2; 98 7; 99 4; + 100 19; 101 25; 102 18; 103 12; 104 4; + 105 4; 112 3; 113 1; 114 22; 115 24; + 116 17; 117 298; 118 29; 119 12; 128 5; + 129 5; 130 215; 131 72; 132 58; 133 24; + 134 5; 135 2; 140 1; 144 2; 145 1; + 146 60; 147 102; 148 20; 149 9; 150 1; + 156 1; 158 18; 159 3; 160 2; 176 2; + 177 1; 202 1; 203 1; 204 6; 205 1; + 219 55; 220 14; 221 5; 230 1; 231 1; + 248 5; 249 1; + +Name: Proline_(2TMS)_MP_RI: +1305_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 22 +Num Peaks: 56 + 70 30; 72 63; 73 999; 74 83; 75 53; + 76 5; 80 6; 82 3; 83 6; 84 10; + 87 5; 88 1; 94 1; 95 1; 96 3; + 97 3; 98 8; 99 9; 100 24; 101 9; + 103 1; 105 2; 107 2; 112 2; 113 7; + 114 2; 115 3; 117 7; 119 2; 124 3; + 126 5; 127 4; 128 4; 131 13; 132 2; + 133 17; 134 2; 138 1; 140 10; 141 4; + 142 735; 143 97; 144 30; 145 1; 147 81; + 148 13; 149 5; 154 1; 170 8; 171 1; + 172 1; 175 3; 216 30; 217 6; 218 2; + 244 2; + +Name: Glycine_(3TMS)_MP_RI: +1313_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 23 +Num Peaks: 69 + 70 14; 71 11; 72 27; 73 999; 74 83; + 75 65; 76 3; 77 4; 84 5; 85 8; + 86 267; 87 31; 88 12; 89 2; 95 1; + 99 4; 100 145; 101 30; 102 16; 103 12; + 104 2; 105 4; 113 5; 114 5; 115 8; + 116 13; 117 37; 118 6; 119 11; 120 1; + 129 2; 130 26; 131 32; 132 9; 133 101; + 134 15; 135 8; 144 10; 145 2; 146 3; + 147 176; 148 29; 149 15; 150 1; 158 15; + 159 4; 160 7; 161 1; 172 5; 173 1; + 174 416; 175 76; 176 34; 177 7; 178 1; + 188 7; 189 1; 190 1; 202 3; 204 2; + 246 4; 247 1; 248 61; 249 17; 250 8; + 251 1; 276 13; 277 3; 278 1; + +Name: Maleic acid_(2TMS)_MP_RI: +1314_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 24 +Num Peaks: 72 + 70 11; 71 13; 72 33; 73 999; 74 87; + 75 334; 76 22; 77 18; 78 2; 79 2; + 81 1; 82 11; 83 134; 84 42; 85 23; + 86 3; 87 8; 88 1; 89 6; 93 1; + 95 1; 97 1; 98 15; 99 12; 100 2; + 101 4; 102 3; 103 13; 104 2; 105 5; + 111 2; 113 15; 114 1; 115 37; 116 4; + 117 15; 118 2; 119 5; 126 21; 127 6; + 128 6; 129 4; 131 19; 132 5; 133 49; + 134 6; 135 4; 142 4; 143 28; 144 3; + 145 2; 147 917; 148 128; 149 67; 150 6; + 151 1; 155 19; 156 3; 157 7; 158 1; + 159 2; 170 17; 171 6; 172 1; 173 2; + 215 6; 216 1; 217 2; 242 3; 245 56; + 246 11; 247 4; + +Name: Succinic acid_(2TMS)_MP_RI: +1326_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 25 +Num Peaks: 65 + 70 7; 71 8; 72 40; 73 766; 74 89; + 75 518; 76 39; 77 25; 82 4; 83 3; + 84 4; 85 14; 86 18; 87 11; 88 4; + 89 9; 90 1; 97 1; 99 7; 100 1; + 101 9; 102 3; 103 9; 104 1; 105 4; + 111 1; 113 11; 114 2; 115 16; 116 19; + 117 16; 118 2; 119 4; 128 3; 129 98; + 130 15; 131 22; 132 3; 133 36; 134 5; + 135 4; 143 4; 145 5; 146 1; 147 999; + 148 152; 149 81; 150 8; 151 2; 156 2; + 157 5; 163 2; 172 38; 173 21; 174 3; + 175 2; 190 1; 203 3; 217 1; 218 5; + 219 1; 247 59; 248 11; 249 5; 262 2; + +Name: Glyceric acid_(3TMS)_MP_RI: +1339_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 26 +Num Peaks: 78 + 70 4; 71 5; 72 23; 73 999; 74 100; + 75 130; 76 6; 77 6; 84 1; 85 3; + 86 2; 87 8; 88 5; 89 28; 90 2; + 91 1; 99 3; 100 1; 101 51; 102 160; + 103 165; 104 18; 105 11; 106 1; 113 1; + 115 14; 116 16; 117 88; 118 9; 119 16; + 120 1; 121 1; 129 3; 130 41; 131 35; + 132 6; 133 184; 134 23; 135 17; 136 1; + 142 1; 143 3; 145 1; 147 360; 148 53; + 149 33; 150 4; 151 2; 159 1; 161 1; + 163 3; 173 2; 175 15; 176 2; 177 9; + 178 1; 189 202; 190 38; 191 20; 192 3; + 193 1; 204 5; 205 39; 206 7; 207 5; + 217 12; 218 2; 219 5; 220 1; 221 5; + 222 1; 292 59; 293 17; 294 8; 295 1; + 307 11; 308 3; 309 1; + +Name: Pyruvic acid_ 3-hydroxy-_(1MEOX)(2TMS)_MP_RI: +1346_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 27 +Num Peaks: 74 + 70 46; 71 17; 72 31; 73 999; 74 94; + 75 79; 76 4; 77 1; 82 1; 83 6; + 84 297; 85 33; 86 22; 87 10; 88 9; + 89 214; 90 17; 91 6; 94 1; 98 9; + 99 6; 100 38; 101 5; 102 6; 103 47; + 104 5; 105 6; 110 2; 112 1; 113 2; + 114 183; 115 23; 116 8; 117 6; 119 9; + 127 4; 128 14; 129 1; 130 2; 131 20; + 132 3; 133 22; 134 2; 135 1; 142 1; + 144 1; 147 192; 148 30; 149 15; 150 1; + 156 1; 157 1; 158 6; 159 1; 160 3; + 163 14; 164 2; 172 10; 173 2; 177 4; + 186 14; 187 4; 188 5; 189 1; 191 5; + 192 1; 201 6; 202 1; 204 2; 234 1; + 246 8; 262 64; 263 13; 264 5; + +Name: Uracil_(2TMS)_MP_RI: +1348_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 28 +Num Peaks: 122 + 70 97; 71 43; 72 134; 73 709; 74 75; + 75 76; 76 17; 77 5; 79 3; 80 3; + 81 1; 82 9; 83 11; 84 28; 85 80; + 86 39; 87 21; 88 5; 89 4; 91 3; + 92 2; 93 3; 94 4; 95 10; 96 29; + 97 15; 98 40; 99 999; 100 289; 101 88; + 102 20; 103 17; 104 3; 105 25; 106 6; + 107 1; 108 1; 109 41; 110 8; 111 15; + 112 7; 113 196; 114 22; 115 18; 116 6; + 117 27; 118 4; 119 5; 120 5; 121 1; + 123 1; 124 7; 125 6; 126 223; 127 35; + 128 15; 129 4; 130 2; 131 76; 132 15; + 133 38; 134 5; 135 2; 137 1; 138 2; + 139 4; 140 5; 141 5; 142 6; 143 3; + 144 4; 145 1; 147 465; 148 69; 149 35; + 150 3; 151 1; 153 22; 154 2; 155 2; + 156 9; 157 14; 158 16; 159 4; 160 2; + 166 4; 167 6; 168 4; 169 18; 170 4; + 171 2; 172 3; 173 2; 174 5; 175 1; + 181 1; 182 5; 183 14; 184 7; 185 17; + 186 4; 187 1; 197 2; 198 2; 199 2; + 211 3; 212 3; 213 2; 225 3; 226 1; + 239 16; 240 6; 241 404; 242 84; 243 38; + 244 5; 245 1; 255 192; 256 161; 257 44; + 258 13; 259 2; + +Name: Fumaric acid_(2TMS)_MP_RI: +1363_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 29 +Num Peaks: 86 + 70 15; 71 18; 72 35; 73 999; 74 111; + 75 707; 76 49; 77 30; 78 4; 81 9; + 82 23; 83 272; 84 88; 85 42; 86 6; + 87 10; 88 2; 89 11; 90 1; 93 2; + 95 1; 97 7; 98 18; 99 22; 100 4; + 101 5; 102 3; 103 18; 104 3; 105 7; + 111 3; 112 1; 113 26; 114 3; 115 75; + 116 9; 117 21; 118 3; 119 10; 120 1; + 126 13; 127 41; 128 17; 129 8; 130 1; + 131 20; 132 7; 133 115; 134 16; 135 11; + 136 1; 141 3; 142 6; 143 151; 144 19; + 145 8; 146 1; 147 580; 148 86; 149 75; + 150 9; 151 4; 155 66; 156 11; 157 28; + 158 4; 159 6; 170 8; 171 13; 172 2; + 173 6; 174 1; 201 5; 202 1; 215 3; + 216 1; 217 33; 218 8; 219 3; 242 1; + 244 1; 245 584; 246 116; 247 52; 248 7; + 249 1; + +Name: Alanine_(3TMS)_MP_RI: +1366_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 30 +Num Peaks: 79 + 70 4; 72 28; 73 999; 74 88; 76 12; + 77 8; 78 12; 79 2; 86 8; 87 6; + 88 4; 95 1; 98 2; 100 433; 101 46; + 102 16; 103 19; 105 15; 106 2; 109 9; + 110 147; 111 5; 113 4; 114 105; 115 18; + 116 20; 117 17; 119 9; 122 1; 129 4; + 130 21; 131 30; 132 11; 133 101; 134 19; + 135 9; 136 1; 137 3; 138 2; 146 2; + 147 141; 148 20; 149 10; 151 6; 158 9; + 159 2; 160 2; 161 1; 162 3; 163 4; + 166 1; 167 1; 172 9; 173 2; 174 3; + 175 3; 188 306; 189 56; 190 24; 191 12; + 193 4; 200 1; 202 6; 203 1; 207 3; + 209 3; 211 2; 225 25; 226 4; 227 2; + 229 4; 230 1; 262 47; 263 11; 264 6; + 290 5; 291 1; 332 1; 336 2; + +Name: Serine_(3TMS)_MP_RI: +1369_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 31 +Num Peaks: 77 + 70 15; 71 7; 72 28; 73 999; 74 89; + 75 132; 76 9; 77 5; 82 1; 83 1; + 84 5; 85 9; 86 14; 87 7; 88 16; + 89 11; 90 1; 98 3; 99 3; 100 174; + 101 29; 102 13; 103 33; 104 3; 105 4; + 113 2; 114 20; 115 23; 116 53; 117 25; + 118 6; 119 6; 120 1; 128 1; 129 1; + 130 17; 131 21; 132 23; 133 47; 134 8; + 135 5; 142 1; 143 1; 144 5; 145 1; + 146 3; 147 99; 148 17; 149 11; 150 1; + 158 4; 159 9; 163 5; 164 1; 172 5; + 173 1; 174 9; 175 3; 188 45; 189 17; + 190 8; 191 2; 203 6; 204 228; 205 45; + 206 19; 207 2; 216 9; 217 2; 218 137; + 219 27; 220 12; 278 11; 279 3; 280 1; + 306 4; 307 1; + +Name: Threonine_(3TMS)_MP_RI: +1393_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 32 +Num Peaks: 87 + 70 9; 71 7; 72 27; 73 999; 74 94; + 75 133; 76 9; 77 5; 82 1; 83 1; + 84 11; 85 7; 86 22; 87 19; 88 4; + 89 2; 96 1; 97 1; 98 5; 99 3; + 100 83; 101 139; 102 27; 103 18; 104 2; + 105 3; 112 4; 113 2; 114 20; 115 18; + 116 6; 117 176; 118 21; 119 12; 120 1; + 128 47; 129 49; 130 30; 131 32; 132 36; + 133 42; 134 8; 135 4; 142 1; 144 5; + 145 1; 146 4; 147 95; 148 17; 149 12; + 150 1; 156 1; 158 4; 159 9; 160 8; + 161 2; 163 2; 172 3; 174 4; 175 1; + 176 1; 177 3; 186 3; 188 2; 189 1; + 190 1; 191 3; 202 15; 203 19; 204 6; + 205 2; 216 1; 217 1; 218 99; 219 95; + 220 23; 221 11; 222 1; 230 3; 231 1; + 232 1; 291 22; 292 16; 293 6; 294 2; + 320 3; 321 1; + +Name: Thymine_(2TMS)_MP_RI: +1408_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 33 +Num Peaks: 136 + 70 106; 71 33; 72 164; 73 999; 74 93; + 75 109; 76 7; 77 7; 78 4; 79 5; + 80 8; 81 9; 82 18; 83 28; 84 78; + 85 52; 86 76; 87 24; 88 5; 89 7; + 90 1; 91 5; 92 1; 93 10; 94 2; + 95 8; 96 9; 97 10; 98 19; 99 47; + 100 197; 101 25; 102 15; 103 18; 104 3; + 105 15; 106 57; 107 13; 108 2; 109 7; + 110 18; 111 18; 112 28; 113 665; 114 71; + 115 41; 116 9; 117 31; 118 5; 119 6; + 120 108; 121 10; 122 1; 123 11; 124 4; + 125 5; 126 6; 127 27; 128 11; 129 6; + 130 4; 131 103; 132 19; 133 49; 134 7; + 135 3; 137 1; 138 2; 139 22; 140 126; + 141 17; 142 12; 143 4; 144 8; 146 1; + 147 435; 148 63; 149 34; 150 3; 151 1; + 152 1; 153 3; 154 14; 155 5; 157 11; + 158 48; 159 9; 160 5; 167 3; 168 1; + 169 11; 170 6; 171 2; 172 2; 174 6; + 175 1; 180 2; 181 7; 182 14; 183 12; + 184 9; 185 34; 186 6; 187 3; 195 1; + 196 3; 197 14; 198 5; 199 3; 200 1; + 211 2; 212 6; 213 3; 214 1; 225 4; + 226 1; 227 1; 239 35; 240 11; 241 4; + 253 2; 254 2; 255 590; 256 132; 257 54; + 258 8; 259 1; 263 1; 264 1; 265 1; + 266 1; 269 7; 270 162; 271 38; 272 15; + 273 2; + +Name: Glutaric acid_(2TMS)_MP_RI: +1415_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 34 +Num Peaks: 90 + 70 13; 71 13; 72 126; 73 999; 74 114; + 75 867; 76 59; 77 42; 78 2; 79 1; + 81 1; 83 2; 84 3; 85 61; 86 8; + 87 12; 88 24; 89 15; 90 2; 91 1; + 93 1; 95 4; 96 1; 97 129; 98 10; + 99 19; 100 4; 101 50; 102 7; 103 12; + 104 2; 105 5; 109 1; 111 3; 113 9; + 114 1; 115 20; 116 105; 117 49; 118 8; + 119 6; 123 9; 124 1; 127 9; 128 3; + 129 167; 130 60; 131 30; 132 7; 133 53; + 134 7; 135 5; 142 1; 143 11; 144 1; + 145 12; 146 2; 147 760; 148 113; 149 101; + 150 12; 151 4; 158 145; 159 41; 160 9; + 161 2; 162 5; 163 2; 171 5; 173 1; + 186 37; 187 18; 188 3; 189 13; 190 2; + 191 2; 201 1; 203 37; 204 36; 205 8; + 206 2; 217 3; 219 2; 233 39; 234 11; + 235 4; 261 86; 262 18; 263 8; 264 1; + +Name: Methionine_(1TMS)_BP_RI: +1421_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 35 +Num Peaks: 65 + 70 9; 71 8; 72 10; 73 284; 74 74; + 75 359; 76 34; 77 20; 78 1; 83 39; + 84 7; 85 8; 86 13; 87 37; 88 42; + 89 5; 90 3; 91 9; 93 2; 98 2; + 99 2; 100 5; 101 1; 102 14; 103 26; + 104 435; 105 30; 106 20; 107 2; 112 4; + 113 2; 114 11; 115 2; 116 58; 117 6; + 118 4; 119 1; 128 7; 129 6; 130 98; + 131 104; 132 14; 133 5; 140 1; 142 2; + 144 8; 145 3; 146 18; 147 5; 148 1; + 157 1; 158 8; 159 1; 160 7; 161 1; + 172 1; 173 15; 174 1; 178 42; 179 5; + 180 3; 188 4; 221 30; 222 4; 223 2; + +Name: Aspartic acid_(2TMS)_BP_RI: +1431_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 36 +Num Peaks: 78 + 70 69; 71 9; 72 37; 73 999; 74 137; + 75 457; 76 44; 77 27; 78 1; 79 1; + 82 1; 83 4; 84 6; 85 5; 86 12; + 87 9; 88 6; 89 6; 90 1; 91 3; + 93 1; 98 5; 99 8; 100 56; 101 12; + 102 24; 103 11; 104 2; 105 1; 112 1; + 113 1; 114 1; 115 5; 116 134; 117 162; + 118 22; 119 8; 126 1; 128 12; 129 6; + 130 194; 131 31; 132 12; 133 17; 134 3; + 135 2; 142 1; 143 1; 144 29; 145 4; + 146 15; 147 82; 148 14; 149 11; 150 1; + 159 11; 160 256; 161 31; 162 11; 172 4; + 173 1; 174 3; 175 1; 176 1; 187 2; + 190 1; 202 8; 203 1; 220 7; 221 1; + 234 15; 235 3; 236 1; 244 2; 245 20; + 246 4; 247 1; 262 4; + +Name: Alanine_ beta-_(3TMS)_MP_RI: +1432_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 37 +Num Peaks: 89 + 70 13; 71 12; 72 39; 73 999; 74 83; + 75 100; 76 5; 77 3; 83 2; 84 6; + 85 14; 86 274; 87 32; 88 14; 89 2; + 95 3; 97 1; 98 2; 99 35; 100 185; + 101 34; 102 19; 103 14; 104 2; 105 4; + 112 1; 113 11; 114 12; 115 12; 116 3; + 117 15; 118 3; 119 10; 120 1; 129 6; + 130 61; 131 45; 132 14; 133 154; 134 23; + 135 11; 136 1; 142 8; 143 2; 145 1; + 146 19; 147 250; 148 40; 149 22; 150 2; + 157 1; 158 4; 160 6; 161 2; 162 1; + 163 1; 171 1; 172 9; 173 10; 174 319; + 175 58; 176 27; 177 3; 187 1; 188 7; + 189 3; 190 3; 191 1; 200 1; 202 3; + 204 4; 205 1; 216 2; 218 1; 232 14; + 233 2; 248 217; 249 60; 250 30; 251 5; + 252 1; 288 2; 289 1; 290 43; 291 12; + 292 6; 293 1; 304 4; 305 1; + +Name: Isobutanoic acid_ 3-amino-_(3TMS)_MP_RI: +1458_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 38 +Num Peaks: 81 + 70 12; 71 9; 72 26; 73 999; 74 94; + 75 124; 76 8; 77 5; 83 2; 84 7; + 85 11; 86 379; 87 41; 88 15; 89 3; + 95 1; 97 1; 98 2; 99 9; 100 178; + 101 26; 102 19; 103 11; 104 2; 105 3; + 112 4; 113 13; 114 19; 115 11; 116 13; + 117 28; 118 5; 119 11; 120 1; 129 9; + 130 89; 131 43; 132 15; 133 115; 134 18; + 135 9; 142 7; 143 3; 144 4; 145 2; + 146 10; 147 136; 148 23; 149 12; 150 1; + 156 1; 158 4; 159 1; 160 19; 161 4; + 162 1; 172 8; 173 2; 174 583; 175 103; + 176 46; 177 5; 178 1; 186 2; 187 2; + 188 3; 189 1; 190 1; 202 1; 204 2; + 216 1; 218 1; 246 4; 248 115; 249 30; + 250 15; 251 2; 288 1; 304 24; 305 7; + 306 3; + +Name: Malic acid_(3TMS)_MP_RI: +1486_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 39 +Num Peaks: 84 + 70 5; 71 8; 72 29; 73 999; 74 87; + 75 172; 76 9; 77 8; 83 2; 84 2; + 85 5; 86 1; 87 5; 88 1; 89 3; + 99 6; 100 1; 101 58; 102 7; 103 11; + 104 1; 105 4; 113 1; 115 9; 116 8; + 117 33; 118 4; 119 7; 129 6; 131 24; + 132 4; 133 89; 134 12; 135 9; 143 12; + 144 1; 145 3; 147 295; 148 43; 149 32; + 150 3; 151 5; 159 1; 171 12; 172 1; + 173 2; 175 26; 176 4; 177 10; 178 1; + 185 1; 189 29; 190 24; 191 22; 192 4; + 193 1; 203 3; 204 1; 205 1; 207 1; + 217 12; 218 2; 219 1; 221 6; 222 1; + 233 46; 234 9; 235 4; 245 29; 246 6; + 247 4; 263 7; 264 2; 265 9; 266 2; + 267 1; 305 1; 306 2; 307 7; 308 3; + 309 1; 319 2; 335 5; 336 1; + +Name: Erythritol_(4TMS)_MP_RI: +1501_IDENT:A+B +Author: contrib by M. Pietzke +ID: 40 +Num Peaks: 102 + 60 8; 61 14; 62 1; 66 9; 67 2; + 68 1; 69 60; 70 6; 71 6; 72 22; + 73 999; 74 79; 75 109; 76 6; 83 1; + 84 2; 85 5; 86 1; 87 9; 88 6; + 89 35; 90 3; 91 1; 99 6; 100 1; + 101 59; 102 7; 103 218; 104 20; 105 11; + 111 2; 113 5; 115 18; 116 56; 117 181; + 118 18; 119 14; 120 1; 127 1; 129 60; + 130 8; 131 35; 132 5; 133 86; 134 11; + 135 7; 141 3; 142 1; 143 10; 144 1; + 145 3; 147 361; 148 55; 149 34; 150 3; + 151 2; 157 1; 159 2; 161 2; 163 4; + 173 1; 175 7; 176 1; 177 3; 189 67; + 190 12; 191 48; 192 7; 193 3; 203 5; + 204 62; 205 109; 206 21; 207 12; 208 1; + 215 5; 216 1; 217 209; 218 40; 219 17; + 220 2; 221 12; 222 2; 223 1; 230 1; + 231 7; 232 1; 248 1; 277 6; 278 2; + 279 1; 291 1; 293 12; 294 3; 295 1; + 305 3; 306 1; 307 21; 308 5; 309 2; + 320 6; 321 1; + +Name: Putrescine_(3TMS)_BP_RI: +1505_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 41 +Num Peaks: 25 + 86 584; 87 107; 100 395; 102 366; 114 53; + 115 275; 128 144; 130 135; 132 97; 142 527; + 144 36; 146 154; 162 31; 172 40; 174 999; + 175 180; 176 88; 200 10; 201 7; 214 5; + 267 21; 289 26; 290 6; 304 9; 337 3; + +Name: Methionine_(2TMS)_MP_RI: +1515_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 42 +Num Peaks: 108 + 70 15; 71 13; 72 31; 73 999; 74 149; + 75 214; 76 16; 77 17; 80 1; 82 8; + 83 9; 84 16; 85 16; 86 29; 87 17; + 88 12; 89 6; 90 3; 91 13; 92 1; + 93 1; 96 5; 97 4; 98 25; 99 6; + 100 155; 101 28; 102 28; 103 37; 104 7; + 105 48; 106 5; 107 6; 110 2; 111 2; + 112 14; 113 5; 114 56; 115 19; 116 12; + 117 16; 118 6; 119 8; 120 1; 121 2; + 126 4; 127 2; 128 803; 129 101; 130 60; + 131 37; 132 32; 133 41; 134 8; 135 4; + 140 2; 141 2; 142 3; 143 2; 144 15; + 145 3; 146 6; 147 211; 148 34; 149 18; + 150 2; 151 2; 154 1; 157 6; 158 5; + 159 3; 160 27; 161 4; 162 3; 163 1; + 172 3; 173 3; 174 8; 175 2; 176 708; + 177 94; 178 59; 179 7; 180 1; 186 1; + 188 26; 189 4; 190 3; 202 41; 203 17; + 204 6; 205 2; 218 28; 219 53; 220 12; + 221 4; 230 4; 231 1; 233 5; 234 3; + 250 34; 251 8; 252 4; 263 3; 278 2; + 293 29; 294 7; 295 4; + +Name: Aspartic acid_(3TMS)_MP_RI: +1516_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 43 +Num Peaks: 94 + 70 38; 71 6; 72 29; 73 999; 74 133; + 75 169; 76 10; 77 7; 82 2; 83 2; + 84 8; 85 4; 86 10; 87 5; 88 5; + 89 3; 91 1; 98 10; 99 7; 100 290; + 101 34; 102 16; 103 17; 104 2; 105 3; + 112 1; 113 1; 114 5; 115 15; 116 8; + 117 60; 118 8; 119 12; 120 1; 126 1; + 130 21; 131 21; 132 17; 133 51; 134 9; + 135 5; 142 14; 143 5; 144 6; 145 2; + 146 4; 147 153; 148 23; 149 22; 150 3; + 151 1; 158 3; 159 2; 160 2; 161 2; + 163 13; 164 2; 165 1; 171 1; 172 7; + 173 2; 174 12; 175 3; 184 1; 188 35; + 189 9; 190 5; 191 3; 200 1; 202 34; + 203 6; 204 9; 205 3; 206 1; 216 14; + 217 3; 218 52; 219 7; 220 3; 221 2; + 231 1; 232 292; 233 60; 234 26; 235 4; + 244 3; 245 3; 246 2; 292 4; 306 7; + 307 2; 308 1; 334 2; 349 1; + +Name: Pyroglutamic acid_(2TMS)_MP_RI: +1519_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 44 +Num Peaks: 82 + 70 22; 71 11; 72 51; 73 999; 74 91; + 75 186; 76 9; 77 7; 80 4; 81 1; + 82 6; 83 7; 84 29; 85 20; 86 25; + 87 9; 88 2; 89 2; 94 2; 95 1; + 96 3; 97 2; 98 24; 99 8; 100 13; + 101 4; 102 4; 103 7; 104 1; 105 3; + 108 1; 110 5; 111 2; 112 27; 113 8; + 114 15; 115 8; 116 2; 117 10; 118 1; + 119 3; 122 2; 124 1; 126 3; 127 2; + 128 2; 129 3; 131 17; 132 4; 133 31; + 134 4; 135 2; 139 1; 140 26; 141 8; + 142 7; 143 1; 144 1; 147 172; 148 23; + 149 15; 150 1; 154 6; 155 4; 156 813; + 157 105; 158 36; 159 3; 168 2; 170 3; + 174 2; 186 1; 190 1; 214 8; 215 2; + 228 2; 230 50; 231 11; 258 38; 259 8; + 260 3; 273 1; + +Name: Cytosine_(2TMS)_MP_RI: +1521_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 45 +Num Peaks: 136 + 70 163; 71 51; 72 195; 73 999; 74 154; + 75 116; 76 9; 77 6; 78 4; 79 3; + 80 3; 81 7; 82 33; 83 19; 84 79; + 85 35; 86 73; 87 16; 88 8; 89 2; + 90 1; 91 7; 92 2; 93 7; 94 15; + 95 54; 96 20; 97 49; 98 601; 99 93; + 100 338; 101 72; 102 24; 103 10; 104 2; + 105 15; 106 1; 107 1; 108 2; 109 14; + 110 13; 111 13; 112 24; 113 53; 114 43; + 115 18; 116 21; 117 10; 118 3; 119 1; + 120 10; 121 2; 122 2; 123 23; 124 16; + 125 148; 126 25; 127 18; 128 6; 129 3; + 130 74; 131 38; 132 22; 133 9; 134 2; + 135 1; 136 4; 137 2; 138 9; 139 12; + 140 12; 141 9; 142 5; 143 4; 144 2; + 146 62; 147 133; 148 23; 149 10; 150 33; + 151 5; 152 21; 153 5; 154 5; 155 10; + 157 19; 158 9; 159 2; 164 2; 165 1; + 166 8; 167 9; 168 49; 169 8; 170 246; + 171 50; 172 24; 173 5; 174 1; 180 2; + 181 5; 182 35; 183 11; 184 11; 185 2; + 186 1; 194 1; 195 1; 196 1; 197 22; + 198 7; 199 4; 200 1; 208 1; 209 1; + 210 5; 211 2; 212 2; 213 6; 214 1; + 224 16; 225 4; 226 2; 237 1; 238 87; + 239 26; 240 410; 241 87; 242 36; 243 5; + 244 1; 253 2; 254 434; 255 193; 256 60; + 257 14; + +Name: Butanoic acid_ 4-amino-_(3TMS)_MP_RI: +1525_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 46 +Num Peaks: 100 + 70 15; 71 8; 72 33; 73 999; 74 94; + 75 424; 76 16; 77 10; 80 1; 82 3; + 83 5; 84 13; 85 21; 86 331; 87 34; + 88 11; 89 6; 95 1; 96 1; 97 3; + 98 11; 99 22; 100 166; 101 28; 102 18; + 103 13; 104 2; 105 3; 110 2; 111 1; + 112 13; 113 13; 114 22; 115 18; 116 21; + 117 35; 118 6; 119 9; 124 1; 125 1; + 126 3; 127 2; 128 10; 129 12; 130 53; + 131 44; 132 15; 133 71; 134 10; 135 5; + 140 15; 141 2; 142 52; 143 60; 144 17; + 145 6; 146 14; 147 365; 148 53; 149 29; + 150 2; 154 1; 156 20; 157 5; 158 10; + 159 2; 160 2; 161 1; 170 4; 171 1; + 172 31; 173 6; 174 691; 175 114; 176 46; + 177 4; 186 3; 187 1; 188 1; 189 1; + 190 1; 198 1; 200 3; 204 1; 205 1; + 214 11; 215 1; 216 51; 217 10; 218 4; + 219 3; 230 4; 246 17; 247 4; 248 1; + 288 1; 304 82; 305 26; 306 12; 307 2; + +Name: Glutamic acid_(2TMS)_BP_RI: +1532_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 47 +Num Peaks: 75 + 72 55; 73 558; 74 89; 75 816; 76 66; + 77 44; 82 2; 83 10; 84 999; 85 42; + 86 11; 87 20; 88 12; 89 8; 90 2; + 91 6; 93 1; 98 4; 100 8; 101 17; + 102 9; 103 19; 104 2; 105 2; 114 7; + 115 7; 116 30; 117 22; 118 4; 119 2; + 128 4; 129 20; 130 31; 131 21; 132 5; + 133 16; 134 1; 135 1; 140 35; 141 3; + 142 7; 143 2; 144 7; 145 8; 146 13; + 147 50; 148 8; 149 9; 150 1; 156 49; + 157 11; 158 142; 159 21; 160 8; 161 1; + 172 1; 173 12; 174 238; 175 31; 176 10; + 185 1; 186 42; 187 5; 188 1; 201 8; + 202 1; 230 23; 231 4; 232 2; 248 7; + 249 1; 258 3; 276 16; 277 3; 278 1; + +Name: Phenylalanine_(1TMS)_BP_RI: +1549_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 48 +Num Peaks: 50 + 74 130; 75 482; 76 54; 77 169; 78 32; + 79 3; 80 4; 86 27; 87 45; 88 10; + 89 42; 90 19; 91 419; 92 58; 93 50; + 94 4; 95 1; 102 29; 103 166; 104 30; + 105 4; 117 16; 118 69; 119 46; 120 999; + 121 92; 122 3; 130 230; 131 48; 132 10; + 135 1; 146 392; 147 33; 148 15; 149 2; + 160 2; 161 2; 162 1; 163 1; 176 11; + 177 12; 178 2; 194 10; 195 2; 204 31; + 205 8; 206 2; 222 19; 223 3; 237 1; + +Name: Creatinine_(3TMS)_MP_RI: +1549_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 49 +Num Peaks: 97 + 70 23; 71 20; 72 39; 73 999; 74 85; + 75 45; 76 2; 77 1; 78 4; 83 4; + 84 17; 85 12; 86 16; 87 8; 88 2; + 97 1; 98 6; 99 36; 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Pietzke +ID: 145 +Num Peaks: 228 + 60 4; 61 12; 62 1; 63 3; 65 4; + 66 9; 67 12; 68 23; 69 11; 70 5; + 71 6; 72 19; 73 999; 74 88; 75 126; + 76 8; 77 38; 78 4; 79 10; 80 3; + 81 33; 82 3; 83 3; 84 4; 85 10; + 86 4; 87 5; 89 7; 91 2; 92 4; + 93 4; 94 4; 95 7; 96 1; 97 12; + 98 3; 99 15; 100 3; 101 25; 102 4; + 103 14; 104 1; 105 4; 106 1; 107 3; + 108 22; 109 5; 110 1; 111 9; 112 1; + 113 15; 114 4; 115 18; 116 10; 117 11; + 118 2; 119 14; 120 3; 121 7; 122 1; + 123 2; 125 8; 126 3; 127 9; 128 1; + 129 58; 130 8; 131 18; 132 4; 133 64; + 134 11; 135 54; 136 55; 137 11; 138 1; + 139 2; 140 21; 141 12; 142 15; 143 23; + 144 3; 145 5; 146 2; 147 108; 148 25; + 149 21; 150 4; 151 8; 152 1; 153 11; + 154 2; 155 3; 156 2; 157 4; 158 2; + 159 2; 160 2; 161 2; 162 2; 163 2; + 164 28; 165 7; 166 2; 167 4; 168 2; + 169 382; 170 54; 171 38; 172 5; 173 2; + 174 3; 175 2; 176 2; 177 2; 178 2; + 179 3; 180 1; 181 10; 182 1; 183 5; + 184 4; 185 2; 186 6; 187 2; 188 1; + 189 2; 190 2; 191 6; 192 13; 193 8; + 194 3; 195 11; 196 2; 197 3; 199 1; + 202 1; 204 2; 205 2; 206 15; 207 19; + 208 23; 209 5; 210 2; 211 64; 212 10; + 213 6; 214 8; 215 12; 216 2; 217 13; + 218 4; 219 1; 220 2; 221 2; 222 1; + 225 14; 226 3; 227 15; 228 2; 229 3; + 230 85; 231 22; 232 9; 233 2; 234 12; + 235 2; 236 3; 237 2; 241 1; 242 1; + 243 52; 244 13; 245 7; 246 1; 248 2; + 249 3; 250 12; 251 2; 253 2; 255 1; + 257 3; 258 49; 259 15; 260 6; 261 1; + 262 5; 263 1; 264 1; 265 14; 266 3; + 267 1; 269 1; 283 1; 285 4; 286 1; + 290 1; 298 1; 299 52; 300 17; 301 8; + 302 3; 303 3; 304 8; 305 1; 306 6; + 307 1; 313 1; 314 4; 315 153; 316 41; + 317 23; 318 4; 319 1; 320 1; 328 1; + 371 5; 372 1; 373 1; 378 1; 382 14; + 383 5; 384 2; 387 2; 393 1; 394 14; + 395 5; 396 1; 411 1; + + diff --git a/20200929_Ident_Mix_Database_Restek.msp b/20200929_Ident_Mix_Database_Restek.msp new file mode 100644 index 0000000..05c9c09 --- /dev/null +++ b/20200929_Ident_Mix_Database_Restek.msp @@ -0,0 +1,4300 @@ +Name: Pyruvic acid_(1MEOX)(1TMS)_MP_RI: +1047_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 0 +Num Peaks: 40 + 70 25; 71 12; 72 110; 73 999; 74 291; + 75 103; 76 11; 77 4; 83 1; 84 17; + 85 4; 86 7; 88 1; 89 255; 90 21; + 91 10; 98 3; 99 77; 100 60; 101 9; + 102 1; 103 4; 114 9; 115 95; 116 13; + 117 24; 118 3; 119 2; 130 2; 143 3; + 158 17; 159 6; 174 252; 175 30; 176 10; + 189 5; 191 2; 207 18; 208 3; 209 1; + +Name: Lactic acid_(2TMS)_MP_RI: +1053_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 1 +Num Peaks: 47 + 70 6; 71 8; 72 33; 73 999; 74 86; + 75 174; 76 12; 77 12; 85 1; 86 2; + 87 31; 88 36; 89 8; 94 1; 99 1; + 101 23; 102 18; 103 17; 104 2; 105 6; + 113 1; 115 12; 116 5; 117 372; 118 40; + 119 21; 120 1; 129 7; 130 1; 131 27; + 132 4; 133 59; 134 8; 135 4; 147 423; + 148 67; 149 36; 150 3; 175 2; 190 39; + 191 64; 192 14; 193 5; 203 2; 219 14; + 220 2; 221 1; + +Name: Valine_(1TMS)_BP_RI: +1085_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 2 +Num Peaks: 37 + 70 17; 71 10; 72 999; 73 239; 74 111; + 75 277; 76 24; 77 16; 82 4; 83 1; + 85 3; 86 8; 87 28; 88 5; 91 7; + 92 1; 102 10; 103 30; 104 2; 105 1; + 112 1; 113 5; 114 1; 117 1; 118 1; + 128 16; 129 4; 130 36; 131 8; 132 2; + 146 35; 147 4; 156 27; 157 5; 158 2; + 174 15; 175 2; + +Name: Alanine_(2TMS)_BP_RI: +1091_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 3 +Num Peaks: 52 + 70 19; 72 28; 73 999; 74 97; 75 147; + 76 12; 77 11; 82 1; 83 1; 84 4; + 86 40; 87 10; 88 7; 89 2; 94 14; + 95 1; 98 2; 99 1; 100 59; 101 19; + 102 20; 103 42; 104 4; 105 5; 112 1; + 113 1; 114 9; 115 12; 116 858; 117 105; + 118 35; 119 6; 128 13; 129 2; 130 5; + 131 16; 132 7; 133 24; 134 3; 135 1; + 144 3; 146 2; 147 169; 148 27; 149 14; + 150 1; 174 1; 190 32; 191 7; 192 2; + 218 7; 219 1; + +Name: Acetoacetic acid_(1MEOX)(1TMS)_BP_RI: +1113_IDENT:C+D +Author: contrib by M. Pietzke +ID: 4 +Num Peaks: 65 + 60 24; 61 56; 62 4; 63 2; 67 4; + 68 8; 69 3; 70 17; 71 8; 72 65; + 73 999; 74 93; 75 324; 76 22; 77 19; + 78 1; 79 1; 80 1; 81 1; 82 56; + 83 6; 84 8; 85 7; 86 5; 87 3; + 88 14; 89 437; 90 35; 91 19; 92 1; + 94 3; 97 2; 98 19; 99 7; 100 3; + 101 19; 102 2; 103 9; 104 1; 112 54; + 113 29; 114 48; 115 6; 116 20; 117 38; + 118 4; 119 1; 128 2; 129 1; 130 1; + 132 2; 144 9; 145 1; 146 1; 156 42; + 157 5; 158 2; 172 26; 173 4; 174 1; + 188 12; 189 1; 203 31; 204 4; 205 1; + +Name: Glycine_(2TMS)_BP_RI: +1117_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 5 +Num Peaks: 44 + 70 14; 71 8; 72 52; 73 999; 74 96; + 75 152; 76 9; 77 3; 81 6; 83 1; + 85 2; 86 45; 87 31; 88 12; 89 2; + 100 10; 101 12; 102 927; 103 135; 104 40; + 105 2; 106 1; 114 4; 115 5; 117 14; + 118 2; 119 4; 130 3; 131 28; 132 13; + 133 20; 134 3; 146 1; 147 281; 148 44; + 149 21; 150 2; 160 1; 176 40; 177 7; + 178 1; 204 35; 205 6; 206 3; + +Name: Acetoacetic acid_(1MEOX)(1TMS)_MP_RI: +1132_IDENT:C+D +Author: contrib by M. Pietzke +ID: 6 +Num Peaks: 64 + 60 21; 61 55; 62 4; 63 2; 67 4; + 68 8; 69 3; 70 14; 71 7; 72 61; + 73 999; 74 94; 75 341; 76 23; 77 19; + 78 1; 79 1; 82 32; 83 5; 84 9; + 85 7; 86 14; 87 4; 88 20; 89 295; + 90 24; 91 20; 92 1; 94 3; 97 1; + 98 13; 99 6; 100 6; 101 24; 102 8; + 103 16; 104 2; 105 1; 112 4; 113 25; + 114 49; 115 7; 116 84; 117 44; 118 16; + 119 3; 128 1; 129 1; 130 3; 131 1; + 132 3; 144 13; 145 1; 156 3; 158 1; + 172 24; 173 4; 174 1; 188 72; 189 9; + 190 3; 203 33; 204 4; 205 1; + +Name: Leucine_(1TMS)_BP_RI: +1153_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 7 +Num Peaks: 40 + 70 59; 71 13; 72 7; 73 312; 74 116; + 75 423; 76 41; 77 27; 83 1; 84 16; + 85 12; 86 999; 87 89; 88 6; 89 1; + 91 5; 96 7; 99 4; 100 6; 102 11; + 103 55; 104 15; 105 5; 114 1; 118 1; + 128 7; 129 17; 130 29; 131 15; 132 4; + 142 6; 143 1; 144 3; 146 39; 160 1; + 170 25; 171 12; 172 1; 188 24; 189 1; + +Name: Butanoic acid_ 3-hydroxy-_(2TMS)_MP_RI: +1155_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 8 +Num Peaks: 73 + 70 12; 71 16; 72 59; 73 999; 74 103; + 75 552; 76 41; 77 31; 78 1; 79 3; + 83 1; 84 1; 85 10; 87 17; 88 113; + 89 15; 90 1; 91 2; 97 1; 98 1; + 99 30; 100 4; 101 53; 102 9; 103 18; + 104 2; 105 7; 106 1; 109 3; 113 2; + 115 60; 116 14; 117 398; 118 42; 119 26; + 120 1; 129 4; 130 59; 131 41; 132 8; + 133 94; 134 12; 135 6; 142 1; 143 17; + 144 1; 145 1; 146 1; 147 713; 148 113; + 149 62; 150 6; 151 1; 157 1; 158 1; + 161 1; 162 1; 163 1; 175 1; 189 17; + 190 3; 191 165; 192 29; 193 13; 194 1; + 204 10; 205 2; 206 1; 217 2; 231 1; + 233 39; 234 7; 235 3; + +Name: Butanoic acid_ 2-amino-_(2TMS)_MP_RI: +1167_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 9 +Num Peaks: 61 + 70 13; 71 9; 72 25; 73 999; 74 97; + 75 143; 76 10; 77 11; 81 8; 82 6; + 83 2; 84 8; 85 8; 86 28; 87 10; + 88 4; 95 2; 96 3; 97 1; 98 22; + 99 4; 100 59; 101 16; 102 9; 103 27; + 104 3; 105 3; 112 1; 113 1; 114 24; + 115 15; 116 6; 117 11; 118 2; 119 2; + 126 1; 128 7; 129 5; 130 742; 131 101; + 132 39; 133 27; 134 3; 135 2; 142 18; + 143 2; 144 2; 146 3; 147 129; 148 20; + 149 11; 150 1; 158 2; 160 1; 174 2; + 204 26; 205 8; 206 2; 218 11; 219 1; + 232 4; + +Name: Proline_(1TMS)_BP_RI: +1173_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 10 +Num Peaks: 22 + 70 999; 71 54; 72 11; 73 71; 74 11; + 75 167; 76 9; 77 8; 86 3; 98 1; + 99 1; 100 1; 101 1; 103 68; 104 4; + 105 2; 130 2; 144 7; 145 1; 170 1; + 172 17; 173 1; + +Name: Isoleucine_(1TMS)_BP_RI: +1175_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 11 +Num Peaks: 55 + 70 42; 71 6; 72 10; 73 266; 74 107; + 75 322; 76 29; 77 16; 81 1; 82 1; + 83 1; 84 15; 85 9; 86 999; 87 99; + 88 11; 89 2; 91 9; 92 2; 93 1; + 96 7; 97 1; 98 1; 99 6; 100 4; + 101 1; 102 16; 103 37; 104 6; 105 4; + 114 1; 116 1; 117 3; 118 4; 119 1; + 120 1; 127 4; 128 1; 130 44; 131 18; + 132 10; 142 17; 143 5; 144 2; 146 55; + 147 6; 148 2; 158 1; 160 1; 170 26; + 171 7; 172 1; 174 1; 188 22; 189 2; + +Name: Alanine_ beta-_(2TMS)_BP_RI: +1189_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 12 +Num Peaks: 49 + 70 14; 72 74; 73 999; 74 143; 75 278; + 76 15; 77 5; 81 19; 84 4; 86 104; + 87 19; 88 16; 98 3; 99 94; 100 81; + 101 32; 102 784; 103 88; 104 26; 105 5; + 115 23; 116 30; 117 96; 118 7; 119 6; + 129 12; 130 2; 131 46; 132 17; 133 34; + 134 1; 142 2; 147 440; 148 76; 149 35; + 150 2; 160 2; 176 271; 177 40; 178 18; + 179 1; 189 2; 190 3; 204 5; 216 6; + 217 1; 218 65; 219 10; 220 4; + +Name: Isobutanoic acid_ 3-amino-_(2TMS)_BP_RI: +1208_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 13 +Num Peaks: 64 + 70 19; 71 11; 72 40; 73 893; 74 105; + 75 194; 76 16; 77 14; 81 12; 84 9; + 85 9; 86 63; 87 19; 88 10; 89 5; + 94 2; 96 2; 98 3; 99 5; 100 39; + 101 13; 102 999; 103 107; 104 42; 105 4; + 112 1; 113 11; 114 16; 115 18; 116 7; + 117 11; 119 4; 128 2; 129 9; 130 13; + 131 56; 132 14; 133 24; 134 3; 135 1; + 142 3; 143 4; 144 1; 146 2; 147 163; + 148 26; 149 14; 150 1; 156 1; 158 1; + 160 1; 174 1; 176 81; 177 14; 178 7; + 202 2; 203 1; 218 38; 219 7; 220 3; + 230 1; 232 14; 233 2; 234 1; + +Name: Valine_(2TMS)_MP_RI: +1213_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 14 +Num Peaks: 65 + 70 24; 71 9; 72 39; 73 999; 74 103; + 75 129; 76 9; 77 10; 82 7; 83 4; + 84 7; 85 8; 86 22; 87 7; 88 3; + 89 1; 96 3; 97 2; 98 7; 99 4; + 100 105; 101 16; 102 10; 103 19; 104 1; + 105 2; 110 1; 112 7; 113 3; 114 21; + 115 8; 116 3; 117 10; 118 3; 119 3; + 128 18; 129 10; 130 14; 131 15; 132 20; + 133 26; 134 4; 135 1; 142 4; 143 3; + 144 557; 145 72; 146 29; 147 116; 148 19; + 149 10; 150 1; 156 12; 157 2; 158 2; + 159 2; 160 3; 163 1; 174 2; 203 4; + 218 79; 219 18; 220 7; 221 1; 246 3; + +Name: Urea_(2TMS)_MP_RI: +1249_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 15 +Num Peaks: 77 + 70 127; 71 105; 72 140; 73 556; 74 226; + 75 198; 76 18; 77 9; 78 42; 79 73; + 80 5; 82 1; 83 6; 84 21; 85 38; + 86 32; 87 90; 88 11; 89 6; 90 7; + 91 1; 96 2; 97 3; 98 5; 99 241; + 100 193; 101 47; 102 27; 103 13; 104 3; + 105 8; 111 10; 112 2; 113 19; 114 22; + 115 35; 116 12; 118 4; 119 2; 127 3; + 128 1; 129 3; 130 82; 131 74; 132 58; + 133 28; 134 5; 135 1; 139 2; 141 6; + 142 1; 143 2; 146 71; 147 999; 148 158; + 149 74; 150 7; 151 1; 155 7; 156 2; + 157 16; 158 2; 159 2; 171 265; 172 46; + 173 70; 174 11; 175 4; 186 11; 187 1; + 188 2; 189 383; 190 67; 191 30; 192 2; + 204 11; 205 1; + +Name: Serine_(2TMS)_BP_RI: +1263_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 16 +Num Peaks: 77 + 70 19; 71 9; 72 33; 73 999; 74 134; + 75 474; 76 41; 77 27; 78 3; 79 3; + 81 9; 82 1; 83 1; 84 5; 85 10; + 86 24; 87 29; 88 49; 89 21; 90 6; + 91 11; 92 1; 93 1; 96 1; 98 2; + 99 4; 100 60; 101 18; 102 36; 103 111; + 104 12; 105 8; 113 1; 114 2; 115 12; + 116 680; 117 87; 118 32; 119 6; 120 1; + 127 1; 128 2; 129 3; 130 46; 131 25; + 132 379; 133 67; 134 19; 135 4; 142 1; + 143 2; 144 75; 145 9; 146 46; 147 82; + 148 15; 149 11; 150 1; 159 26; 160 3; + 161 1; 174 2; 188 9; 189 3; 190 2; + 206 4; 207 1; 216 2; 217 2; 218 1; + 219 18; 220 3; 221 1; 234 12; 235 2; + 236 1; 299 1; + +Name: Leucine_(2TMS)_MP_RI: +1278_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 17 +Num Peaks: 116 + 70 16; 71 10; 72 24; 73 999; 74 93; + 75 110; 76 8; 77 14; 79 2; 80 1; + 81 1; 82 3; 83 3; 84 9; 85 5; + 86 20; 87 7; 88 3; 89 3; 91 1; + 96 2; 97 2; 98 4; 99 8; 100 66; + 101 10; 102 123; 103 29; 104 6; 105 6; + 106 1; 107 2; 109 1; 110 1; 112 2; + 113 2; 114 3; 115 25; 116 26; 117 12; + 118 3; 119 8; 120 1; 121 3; 123 2; + 126 1; 128 17; 129 5; 130 28; 131 17; + 132 15; 133 51; 134 7; 135 10; 136 1; + 137 6; 142 9; 143 2; 144 3; 145 1; + 146 2; 147 77; 148 12; 149 6; 151 3; + 156 2; 157 1; 158 445; 159 66; 160 20; + 161 2; 163 1; 165 2; 167 2; 170 5; + 171 1; 172 1; 174 2; 176 1; 177 2; + 179 1; 181 6; 182 1; 183 2; 189 2; + 191 6; 192 1; 193 9; 194 1; 195 2; + 203 1; 207 6; 208 1; 209 1; 211 19; + 212 2; 213 1; 218 13; 219 2; 220 1; + 225 4; 227 1; 232 16; 233 4; 234 1; + 260 3; 283 4; 284 1; 298 1; 299 59; + 300 15; 301 7; 302 1; 314 8; 315 2; + 316 1; + +Name: Glycerol_(3TMS)_MP_RI: +1280_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 18 +Num Peaks: 76 + 70 7; 71 10; 72 27; 73 999; 74 83; + 75 104; 76 6; 77 7; 83 1; 85 7; + 86 1; 87 11; 88 8; 89 36; 90 3; + 91 1; 99 3; 101 47; 102 6; 103 173; + 104 17; 105 12; 106 1; 113 4; 115 17; + 116 14; 117 202; 118 19; 119 21; 120 2; + 121 1; 128 1; 129 28; 130 4; 131 33; + 132 4; 133 139; 134 18; 135 12; 136 1; + 145 1; 147 322; 148 49; 149 36; 150 4; + 151 2; 159 2; 161 1; 163 5; 165 1; + 174 1; 175 22; 176 4; 177 12; 178 1; + 179 1; 189 4; 190 1; 191 14; 192 3; + 193 2; 203 12; 204 16; 205 107; 206 20; + 207 10; 208 1; 211 1; 217 5; 218 32; + 219 6; 220 2; 221 1; 293 1; 299 5; + 300 1; + +Name: Pyruvic acid_ 3-hydroxy-_(1MEOX)(2TMS)_BP_RI: +1295_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 19 +Num Peaks: 58 + 70 39; 72 29; 73 999; 74 80; 76 16; + 84 537; 85 35; 86 30; 87 8; 88 17; + 89 199; 90 17; 91 6; 98 7; 100 131; + 101 11; 102 19; 103 116; 104 9; 105 14; + 114 179; 115 21; 116 6; 119 6; 128 62; + 129 2; 130 7; 131 20; 132 2; 133 23; + 147 268; 148 38; 149 20; 150 1; 156 4; + 157 5; 158 4; 160 15; 163 13; 164 4; + 172 12; 174 2; 177 22; 178 3; 182 4; + 186 8; 187 1; 188 4; 201 4; 204 10; + 216 1; 218 1; 234 5; 235 1; 246 5; + 262 52; 263 9; 264 4; + +Name: Isoleucine_(2TMS)_MP_RI: +1301_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 20 +Num Peaks: 83 + 70 15; 71 6; 72 27; 73 999; 74 109; + 75 28; 76 7; 77 5; 80 1; 81 1; + 82 5; 83 2; 84 14; 85 8; 86 31; + 87 2; 88 3; 89 2; 90 8; 95 1; + 96 5; 97 4; 98 10; 99 6; 100 122; + 101 21; 102 41; 103 23; 104 3; 105 4; + 110 3; 112 5; 113 3; 114 22; 115 8; + 116 7; 118 1; 119 4; 120 1; 126 2; + 127 1; 128 22; 129 12; 131 11; 132 23; + 133 30; 134 6; 135 2; 142 11; 143 8; + 144 6; 145 1; 147 108; 148 19; 149 12; + 150 1; 156 4; 157 2; 158 673; 159 102; + 160 35; 161 4; 162 1; 163 4; 164 1; + 170 10; 171 2; 172 1; 174 3; 175 1; + 203 6; 204 1; 207 1; 216 1; 218 99; + 219 15; 220 7; 221 1; 232 24; 233 8; + 234 3; 260 4; 261 1; + +Name: Threonine_(2TMS)_BP_RI: +1303_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 21 +Num Peaks: 67 + 70 9; 71 8; 72 27; 73 999; 74 115; + 75 377; 76 29; 77 16; 81 5; 83 2; + 84 7; 85 6; 86 12; 87 59; 88 11; + 89 5; 90 1; 91 2; 98 7; 99 4; + 100 19; 101 25; 102 18; 103 12; 104 4; + 105 4; 112 3; 113 1; 114 22; 115 24; + 116 17; 117 298; 118 29; 119 12; 128 5; + 129 5; 130 215; 131 72; 132 58; 133 24; + 134 5; 135 2; 140 1; 144 2; 145 1; + 146 60; 147 102; 148 20; 149 9; 150 1; + 156 1; 158 18; 159 3; 160 2; 176 2; + 177 1; 202 1; 203 1; 204 6; 205 1; + 219 55; 220 14; 221 5; 230 1; 231 1; + 248 5; 249 1; + +Name: Proline_(2TMS)_MP_RI: +1305_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 22 +Num Peaks: 56 + 70 30; 72 63; 73 999; 74 83; 75 53; + 76 5; 80 6; 82 3; 83 6; 84 10; + 87 5; 88 1; 94 1; 95 1; 96 3; + 97 3; 98 8; 99 9; 100 24; 101 9; + 103 1; 105 2; 107 2; 112 2; 113 7; + 114 2; 115 3; 117 7; 119 2; 124 3; + 126 5; 127 4; 128 4; 131 13; 132 2; + 133 17; 134 2; 138 1; 140 10; 141 4; + 142 735; 143 97; 144 30; 145 1; 147 81; + 148 13; 149 5; 154 1; 170 8; 171 1; + 172 1; 175 3; 216 30; 217 6; 218 2; + 244 2; + +Name: Glycine_(3TMS)_MP_RI: +1313_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 23 +Num Peaks: 69 + 70 14; 71 11; 72 27; 73 999; 74 83; + 75 65; 76 3; 77 4; 84 5; 85 8; + 86 267; 87 31; 88 12; 89 2; 95 1; + 99 4; 100 145; 101 30; 102 16; 103 12; + 104 2; 105 4; 113 5; 114 5; 115 8; + 116 13; 117 37; 118 6; 119 11; 120 1; + 129 2; 130 26; 131 32; 132 9; 133 101; + 134 15; 135 8; 144 10; 145 2; 146 3; + 147 176; 148 29; 149 15; 150 1; 158 15; + 159 4; 160 7; 161 1; 172 5; 173 1; + 174 416; 175 76; 176 34; 177 7; 178 1; + 188 7; 189 1; 190 1; 202 3; 204 2; + 246 4; 247 1; 248 61; 249 17; 250 8; + 251 1; 276 13; 277 3; 278 1; + +Name: Maleic acid_(2TMS)_MP_RI: +1314_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 24 +Num Peaks: 72 + 70 11; 71 13; 72 33; 73 999; 74 87; + 75 334; 76 22; 77 18; 78 2; 79 2; + 81 1; 82 11; 83 134; 84 42; 85 23; + 86 3; 87 8; 88 1; 89 6; 93 1; + 95 1; 97 1; 98 15; 99 12; 100 2; + 101 4; 102 3; 103 13; 104 2; 105 5; + 111 2; 113 15; 114 1; 115 37; 116 4; + 117 15; 118 2; 119 5; 126 21; 127 6; + 128 6; 129 4; 131 19; 132 5; 133 49; + 134 6; 135 4; 142 4; 143 28; 144 3; + 145 2; 147 917; 148 128; 149 67; 150 6; + 151 1; 155 19; 156 3; 157 7; 158 1; + 159 2; 170 17; 171 6; 172 1; 173 2; + 215 6; 216 1; 217 2; 242 3; 245 56; + 246 11; 247 4; + +Name: Succinic acid_(2TMS)_MP_RI: +1326_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 25 +Num Peaks: 65 + 70 7; 71 8; 72 40; 73 766; 74 89; + 75 518; 76 39; 77 25; 82 4; 83 3; + 84 4; 85 14; 86 18; 87 11; 88 4; + 89 9; 90 1; 97 1; 99 7; 100 1; + 101 9; 102 3; 103 9; 104 1; 105 4; + 111 1; 113 11; 114 2; 115 16; 116 19; + 117 16; 118 2; 119 4; 128 3; 129 98; + 130 15; 131 22; 132 3; 133 36; 134 5; + 135 4; 143 4; 145 5; 146 1; 147 999; + 148 152; 149 81; 150 8; 151 2; 156 2; + 157 5; 163 2; 172 38; 173 21; 174 3; + 175 2; 190 1; 203 3; 217 1; 218 5; + 219 1; 247 59; 248 11; 249 5; 262 2; + +Name: Glyceric acid_(3TMS)_MP_RI: +1339_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 26 +Num Peaks: 78 + 70 4; 71 5; 72 23; 73 999; 74 100; + 75 130; 76 6; 77 6; 84 1; 85 3; + 86 2; 87 8; 88 5; 89 28; 90 2; + 91 1; 99 3; 100 1; 101 51; 102 160; + 103 165; 104 18; 105 11; 106 1; 113 1; + 115 14; 116 16; 117 88; 118 9; 119 16; + 120 1; 121 1; 129 3; 130 41; 131 35; + 132 6; 133 184; 134 23; 135 17; 136 1; + 142 1; 143 3; 145 1; 147 360; 148 53; + 149 33; 150 4; 151 2; 159 1; 161 1; + 163 3; 173 2; 175 15; 176 2; 177 9; + 178 1; 189 202; 190 38; 191 20; 192 3; + 193 1; 204 5; 205 39; 206 7; 207 5; + 217 12; 218 2; 219 5; 220 1; 221 5; + 222 1; 292 59; 293 17; 294 8; 295 1; + 307 11; 308 3; 309 1; + +Name: Pyruvic acid_ 3-hydroxy-_(1MEOX)(2TMS)_MP_RI: +1346_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 27 +Num Peaks: 74 + 70 46; 71 17; 72 31; 73 999; 74 94; + 75 79; 76 4; 77 1; 82 1; 83 6; + 84 297; 85 33; 86 22; 87 10; 88 9; + 89 214; 90 17; 91 6; 94 1; 98 9; + 99 6; 100 38; 101 5; 102 6; 103 47; + 104 5; 105 6; 110 2; 112 1; 113 2; + 114 183; 115 23; 116 8; 117 6; 119 9; + 127 4; 128 14; 129 1; 130 2; 131 20; + 132 3; 133 22; 134 2; 135 1; 142 1; + 144 1; 147 192; 148 30; 149 15; 150 1; + 156 1; 157 1; 158 6; 159 1; 160 3; + 163 14; 164 2; 172 10; 173 2; 177 4; + 186 14; 187 4; 188 5; 189 1; 191 5; + 192 1; 201 6; 202 1; 204 2; 234 1; + 246 8; 262 64; 263 13; 264 5; + +Name: Uracil_(2TMS)_MP_RI: +1348_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 28 +Num Peaks: 122 + 70 97; 71 43; 72 134; 73 709; 74 75; + 75 76; 76 17; 77 5; 79 3; 80 3; + 81 1; 82 9; 83 11; 84 28; 85 80; + 86 39; 87 21; 88 5; 89 4; 91 3; + 92 2; 93 3; 94 4; 95 10; 96 29; + 97 15; 98 40; 99 999; 100 289; 101 88; + 102 20; 103 17; 104 3; 105 25; 106 6; + 107 1; 108 1; 109 41; 110 8; 111 15; + 112 7; 113 196; 114 22; 115 18; 116 6; + 117 27; 118 4; 119 5; 120 5; 121 1; + 123 1; 124 7; 125 6; 126 223; 127 35; + 128 15; 129 4; 130 2; 131 76; 132 15; + 133 38; 134 5; 135 2; 137 1; 138 2; + 139 4; 140 5; 141 5; 142 6; 143 3; + 144 4; 145 1; 147 465; 148 69; 149 35; + 150 3; 151 1; 153 22; 154 2; 155 2; + 156 9; 157 14; 158 16; 159 4; 160 2; + 166 4; 167 6; 168 4; 169 18; 170 4; + 171 2; 172 3; 173 2; 174 5; 175 1; + 181 1; 182 5; 183 14; 184 7; 185 17; + 186 4; 187 1; 197 2; 198 2; 199 2; + 211 3; 212 3; 213 2; 225 3; 226 1; + 239 16; 240 6; 241 404; 242 84; 243 38; + 244 5; 245 1; 255 192; 256 161; 257 44; + 258 13; 259 2; + +Name: Fumaric acid_(2TMS)_MP_RI: +1363_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 29 +Num Peaks: 86 + 70 15; 71 18; 72 35; 73 999; 74 111; + 75 707; 76 49; 77 30; 78 4; 81 9; + 82 23; 83 272; 84 88; 85 42; 86 6; + 87 10; 88 2; 89 11; 90 1; 93 2; + 95 1; 97 7; 98 18; 99 22; 100 4; + 101 5; 102 3; 103 18; 104 3; 105 7; + 111 3; 112 1; 113 26; 114 3; 115 75; + 116 9; 117 21; 118 3; 119 10; 120 1; + 126 13; 127 41; 128 17; 129 8; 130 1; + 131 20; 132 7; 133 115; 134 16; 135 11; + 136 1; 141 3; 142 6; 143 151; 144 19; + 145 8; 146 1; 147 580; 148 86; 149 75; + 150 9; 151 4; 155 66; 156 11; 157 28; + 158 4; 159 6; 170 8; 171 13; 172 2; + 173 6; 174 1; 201 5; 202 1; 215 3; + 216 1; 217 33; 218 8; 219 3; 242 1; + 244 1; 245 584; 246 116; 247 52; 248 7; + 249 1; + +Name: Alanine_(3TMS)_MP_RI: +1366_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 30 +Num Peaks: 79 + 70 4; 72 28; 73 999; 74 88; 76 12; + 77 8; 78 12; 79 2; 86 8; 87 6; + 88 4; 95 1; 98 2; 100 433; 101 46; + 102 16; 103 19; 105 15; 106 2; 109 9; + 110 147; 111 5; 113 4; 114 105; 115 18; + 116 20; 117 17; 119 9; 122 1; 129 4; + 130 21; 131 30; 132 11; 133 101; 134 19; + 135 9; 136 1; 137 3; 138 2; 146 2; + 147 141; 148 20; 149 10; 151 6; 158 9; + 159 2; 160 2; 161 1; 162 3; 163 4; + 166 1; 167 1; 172 9; 173 2; 174 3; + 175 3; 188 306; 189 56; 190 24; 191 12; + 193 4; 200 1; 202 6; 203 1; 207 3; + 209 3; 211 2; 225 25; 226 4; 227 2; + 229 4; 230 1; 262 47; 263 11; 264 6; + 290 5; 291 1; 332 1; 336 2; + +Name: Serine_(3TMS)_MP_RI: +1369_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 31 +Num Peaks: 77 + 70 15; 71 7; 72 28; 73 999; 74 89; + 75 132; 76 9; 77 5; 82 1; 83 1; + 84 5; 85 9; 86 14; 87 7; 88 16; + 89 11; 90 1; 98 3; 99 3; 100 174; + 101 29; 102 13; 103 33; 104 3; 105 4; + 113 2; 114 20; 115 23; 116 53; 117 25; + 118 6; 119 6; 120 1; 128 1; 129 1; + 130 17; 131 21; 132 23; 133 47; 134 8; + 135 5; 142 1; 143 1; 144 5; 145 1; + 146 3; 147 99; 148 17; 149 11; 150 1; + 158 4; 159 9; 163 5; 164 1; 172 5; + 173 1; 174 9; 175 3; 188 45; 189 17; + 190 8; 191 2; 203 6; 204 228; 205 45; + 206 19; 207 2; 216 9; 217 2; 218 137; + 219 27; 220 12; 278 11; 279 3; 280 1; + 306 4; 307 1; + +Name: Threonine_(3TMS)_MP_RI: +1393_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 32 +Num Peaks: 87 + 70 9; 71 7; 72 27; 73 999; 74 94; + 75 133; 76 9; 77 5; 82 1; 83 1; + 84 11; 85 7; 86 22; 87 19; 88 4; + 89 2; 96 1; 97 1; 98 5; 99 3; + 100 83; 101 139; 102 27; 103 18; 104 2; + 105 3; 112 4; 113 2; 114 20; 115 18; + 116 6; 117 176; 118 21; 119 12; 120 1; + 128 47; 129 49; 130 30; 131 32; 132 36; + 133 42; 134 8; 135 4; 142 1; 144 5; + 145 1; 146 4; 147 95; 148 17; 149 12; + 150 1; 156 1; 158 4; 159 9; 160 8; + 161 2; 163 2; 172 3; 174 4; 175 1; + 176 1; 177 3; 186 3; 188 2; 189 1; + 190 1; 191 3; 202 15; 203 19; 204 6; + 205 2; 216 1; 217 1; 218 99; 219 95; + 220 23; 221 11; 222 1; 230 3; 231 1; + 232 1; 291 22; 292 16; 293 6; 294 2; + 320 3; 321 1; + +Name: Thymine_(2TMS)_MP_RI: +1408_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 33 +Num Peaks: 136 + 70 106; 71 33; 72 164; 73 999; 74 93; + 75 109; 76 7; 77 7; 78 4; 79 5; + 80 8; 81 9; 82 18; 83 28; 84 78; + 85 52; 86 76; 87 24; 88 5; 89 7; + 90 1; 91 5; 92 1; 93 10; 94 2; + 95 8; 96 9; 97 10; 98 19; 99 47; + 100 197; 101 25; 102 15; 103 18; 104 3; + 105 15; 106 57; 107 13; 108 2; 109 7; + 110 18; 111 18; 112 28; 113 665; 114 71; + 115 41; 116 9; 117 31; 118 5; 119 6; + 120 108; 121 10; 122 1; 123 11; 124 4; + 125 5; 126 6; 127 27; 128 11; 129 6; + 130 4; 131 103; 132 19; 133 49; 134 7; + 135 3; 137 1; 138 2; 139 22; 140 126; + 141 17; 142 12; 143 4; 144 8; 146 1; + 147 435; 148 63; 149 34; 150 3; 151 1; + 152 1; 153 3; 154 14; 155 5; 157 11; + 158 48; 159 9; 160 5; 167 3; 168 1; + 169 11; 170 6; 171 2; 172 2; 174 6; + 175 1; 180 2; 181 7; 182 14; 183 12; + 184 9; 185 34; 186 6; 187 3; 195 1; + 196 3; 197 14; 198 5; 199 3; 200 1; + 211 2; 212 6; 213 3; 214 1; 225 4; + 226 1; 227 1; 239 35; 240 11; 241 4; + 253 2; 254 2; 255 590; 256 132; 257 54; + 258 8; 259 1; 263 1; 264 1; 265 1; + 266 1; 269 7; 270 162; 271 38; 272 15; + 273 2; + +Name: Glutaric acid_(2TMS)_MP_RI: +1415_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 34 +Num Peaks: 90 + 70 13; 71 13; 72 126; 73 999; 74 114; + 75 867; 76 59; 77 42; 78 2; 79 1; + 81 1; 83 2; 84 3; 85 61; 86 8; + 87 12; 88 24; 89 15; 90 2; 91 1; + 93 1; 95 4; 96 1; 97 129; 98 10; + 99 19; 100 4; 101 50; 102 7; 103 12; + 104 2; 105 5; 109 1; 111 3; 113 9; + 114 1; 115 20; 116 105; 117 49; 118 8; + 119 6; 123 9; 124 1; 127 9; 128 3; + 129 167; 130 60; 131 30; 132 7; 133 53; + 134 7; 135 5; 142 1; 143 11; 144 1; + 145 12; 146 2; 147 760; 148 113; 149 101; + 150 12; 151 4; 158 145; 159 41; 160 9; + 161 2; 162 5; 163 2; 171 5; 173 1; + 186 37; 187 18; 188 3; 189 13; 190 2; + 191 2; 201 1; 203 37; 204 36; 205 8; + 206 2; 217 3; 219 2; 233 39; 234 11; + 235 4; 261 86; 262 18; 263 8; 264 1; + +Name: Methionine_(1TMS)_BP_RI: +1421_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 35 +Num Peaks: 65 + 70 9; 71 8; 72 10; 73 284; 74 74; + 75 359; 76 34; 77 20; 78 1; 83 39; + 84 7; 85 8; 86 13; 87 37; 88 42; + 89 5; 90 3; 91 9; 93 2; 98 2; + 99 2; 100 5; 101 1; 102 14; 103 26; + 104 435; 105 30; 106 20; 107 2; 112 4; + 113 2; 114 11; 115 2; 116 58; 117 6; + 118 4; 119 1; 128 7; 129 6; 130 98; + 131 104; 132 14; 133 5; 140 1; 142 2; + 144 8; 145 3; 146 18; 147 5; 148 1; + 157 1; 158 8; 159 1; 160 7; 161 1; + 172 1; 173 15; 174 1; 178 42; 179 5; + 180 3; 188 4; 221 30; 222 4; 223 2; + +Name: Aspartic acid_(2TMS)_BP_RI: +1431_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 36 +Num Peaks: 78 + 70 69; 71 9; 72 37; 73 999; 74 137; + 75 457; 76 44; 77 27; 78 1; 79 1; + 82 1; 83 4; 84 6; 85 5; 86 12; + 87 9; 88 6; 89 6; 90 1; 91 3; + 93 1; 98 5; 99 8; 100 56; 101 12; + 102 24; 103 11; 104 2; 105 1; 112 1; + 113 1; 114 1; 115 5; 116 134; 117 162; + 118 22; 119 8; 126 1; 128 12; 129 6; + 130 194; 131 31; 132 12; 133 17; 134 3; + 135 2; 142 1; 143 1; 144 29; 145 4; + 146 15; 147 82; 148 14; 149 11; 150 1; + 159 11; 160 256; 161 31; 162 11; 172 4; + 173 1; 174 3; 175 1; 176 1; 187 2; + 190 1; 202 8; 203 1; 220 7; 221 1; + 234 15; 235 3; 236 1; 244 2; 245 20; + 246 4; 247 1; 262 4; + +Name: Alanine_ beta-_(3TMS)_MP_RI: +1432_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 37 +Num Peaks: 89 + 70 13; 71 12; 72 39; 73 999; 74 83; + 75 100; 76 5; 77 3; 83 2; 84 6; + 85 14; 86 274; 87 32; 88 14; 89 2; + 95 3; 97 1; 98 2; 99 35; 100 185; + 101 34; 102 19; 103 14; 104 2; 105 4; + 112 1; 113 11; 114 12; 115 12; 116 3; + 117 15; 118 3; 119 10; 120 1; 129 6; + 130 61; 131 45; 132 14; 133 154; 134 23; + 135 11; 136 1; 142 8; 143 2; 145 1; + 146 19; 147 250; 148 40; 149 22; 150 2; + 157 1; 158 4; 160 6; 161 2; 162 1; + 163 1; 171 1; 172 9; 173 10; 174 319; + 175 58; 176 27; 177 3; 187 1; 188 7; + 189 3; 190 3; 191 1; 200 1; 202 3; + 204 4; 205 1; 216 2; 218 1; 232 14; + 233 2; 248 217; 249 60; 250 30; 251 5; + 252 1; 288 2; 289 1; 290 43; 291 12; + 292 6; 293 1; 304 4; 305 1; + +Name: Isobutanoic acid_ 3-amino-_(3TMS)_MP_RI: +1458_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 38 +Num Peaks: 81 + 70 12; 71 9; 72 26; 73 999; 74 94; + 75 124; 76 8; 77 5; 83 2; 84 7; + 85 11; 86 379; 87 41; 88 15; 89 3; + 95 1; 97 1; 98 2; 99 9; 100 178; + 101 26; 102 19; 103 11; 104 2; 105 3; + 112 4; 113 13; 114 19; 115 11; 116 13; + 117 28; 118 5; 119 11; 120 1; 129 9; + 130 89; 131 43; 132 15; 133 115; 134 18; + 135 9; 142 7; 143 3; 144 4; 145 2; + 146 10; 147 136; 148 23; 149 12; 150 1; + 156 1; 158 4; 159 1; 160 19; 161 4; + 162 1; 172 8; 173 2; 174 583; 175 103; + 176 46; 177 5; 178 1; 186 2; 187 2; + 188 3; 189 1; 190 1; 202 1; 204 2; + 216 1; 218 1; 246 4; 248 115; 249 30; + 250 15; 251 2; 288 1; 304 24; 305 7; + 306 3; + +Name: Malic acid_(3TMS)_MP_RI: +1486_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 39 +Num Peaks: 84 + 70 5; 71 8; 72 29; 73 999; 74 87; + 75 172; 76 9; 77 8; 83 2; 84 2; + 85 5; 86 1; 87 5; 88 1; 89 3; + 99 6; 100 1; 101 58; 102 7; 103 11; + 104 1; 105 4; 113 1; 115 9; 116 8; + 117 33; 118 4; 119 7; 129 6; 131 24; + 132 4; 133 89; 134 12; 135 9; 143 12; + 144 1; 145 3; 147 295; 148 43; 149 32; + 150 3; 151 5; 159 1; 171 12; 172 1; + 173 2; 175 26; 176 4; 177 10; 178 1; + 185 1; 189 29; 190 24; 191 22; 192 4; + 193 1; 203 3; 204 1; 205 1; 207 1; + 217 12; 218 2; 219 1; 221 6; 222 1; + 233 46; 234 9; 235 4; 245 29; 246 6; + 247 4; 263 7; 264 2; 265 9; 266 2; + 267 1; 305 1; 306 2; 307 7; 308 3; + 309 1; 319 2; 335 5; 336 1; + +Name: Erythritol_(4TMS)_MP_RI: +1501_IDENT:A+B +Author: contrib by M. Pietzke +ID: 40 +Num Peaks: 102 + 60 8; 61 14; 62 1; 66 9; 67 2; + 68 1; 69 60; 70 6; 71 6; 72 22; + 73 999; 74 79; 75 109; 76 6; 83 1; + 84 2; 85 5; 86 1; 87 9; 88 6; + 89 35; 90 3; 91 1; 99 6; 100 1; + 101 59; 102 7; 103 218; 104 20; 105 11; + 111 2; 113 5; 115 18; 116 56; 117 181; + 118 18; 119 14; 120 1; 127 1; 129 60; + 130 8; 131 35; 132 5; 133 86; 134 11; + 135 7; 141 3; 142 1; 143 10; 144 1; + 145 3; 147 361; 148 55; 149 34; 150 3; + 151 2; 157 1; 159 2; 161 2; 163 4; + 173 1; 175 7; 176 1; 177 3; 189 67; + 190 12; 191 48; 192 7; 193 3; 203 5; + 204 62; 205 109; 206 21; 207 12; 208 1; + 215 5; 216 1; 217 209; 218 40; 219 17; + 220 2; 221 12; 222 2; 223 1; 230 1; + 231 7; 232 1; 248 1; 277 6; 278 2; + 279 1; 291 1; 293 12; 294 3; 295 1; + 305 3; 306 1; 307 21; 308 5; 309 2; + 320 6; 321 1; + +Name: Putrescine_(3TMS)_BP_RI: +1505_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 41 +Num Peaks: 25 + 86 584; 87 107; 100 395; 102 366; 114 53; + 115 275; 128 144; 130 135; 132 97; 142 527; + 144 36; 146 154; 162 31; 172 40; 174 999; + 175 180; 176 88; 200 10; 201 7; 214 5; + 267 21; 289 26; 290 6; 304 9; 337 3; + +Name: Methionine_(2TMS)_MP_RI: +1515_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 42 +Num Peaks: 108 + 70 15; 71 13; 72 31; 73 999; 74 149; + 75 214; 76 16; 77 17; 80 1; 82 8; + 83 9; 84 16; 85 16; 86 29; 87 17; + 88 12; 89 6; 90 3; 91 13; 92 1; + 93 1; 96 5; 97 4; 98 25; 99 6; + 100 155; 101 28; 102 28; 103 37; 104 7; + 105 48; 106 5; 107 6; 110 2; 111 2; + 112 14; 113 5; 114 56; 115 19; 116 12; + 117 16; 118 6; 119 8; 120 1; 121 2; + 126 4; 127 2; 128 803; 129 101; 130 60; + 131 37; 132 32; 133 41; 134 8; 135 4; + 140 2; 141 2; 142 3; 143 2; 144 15; + 145 3; 146 6; 147 211; 148 34; 149 18; + 150 2; 151 2; 154 1; 157 6; 158 5; + 159 3; 160 27; 161 4; 162 3; 163 1; + 172 3; 173 3; 174 8; 175 2; 176 708; + 177 94; 178 59; 179 7; 180 1; 186 1; + 188 26; 189 4; 190 3; 202 41; 203 17; + 204 6; 205 2; 218 28; 219 53; 220 12; + 221 4; 230 4; 231 1; 233 5; 234 3; + 250 34; 251 8; 252 4; 263 3; 278 2; + 293 29; 294 7; 295 4; + +Name: Aspartic acid_(3TMS)_MP_RI: +1516_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 43 +Num Peaks: 94 + 70 38; 71 6; 72 29; 73 999; 74 133; + 75 169; 76 10; 77 7; 82 2; 83 2; + 84 8; 85 4; 86 10; 87 5; 88 5; + 89 3; 91 1; 98 10; 99 7; 100 290; + 101 34; 102 16; 103 17; 104 2; 105 3; + 112 1; 113 1; 114 5; 115 15; 116 8; + 117 60; 118 8; 119 12; 120 1; 126 1; + 130 21; 131 21; 132 17; 133 51; 134 9; + 135 5; 142 14; 143 5; 144 6; 145 2; + 146 4; 147 153; 148 23; 149 22; 150 3; + 151 1; 158 3; 159 2; 160 2; 161 2; + 163 13; 164 2; 165 1; 171 1; 172 7; + 173 2; 174 12; 175 3; 184 1; 188 35; + 189 9; 190 5; 191 3; 200 1; 202 34; + 203 6; 204 9; 205 3; 206 1; 216 14; + 217 3; 218 52; 219 7; 220 3; 221 2; + 231 1; 232 292; 233 60; 234 26; 235 4; + 244 3; 245 3; 246 2; 292 4; 306 7; + 307 2; 308 1; 334 2; 349 1; + +Name: Pyroglutamic acid_(2TMS)_MP_RI: +1519_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 44 +Num Peaks: 82 + 70 22; 71 11; 72 51; 73 999; 74 91; + 75 186; 76 9; 77 7; 80 4; 81 1; + 82 6; 83 7; 84 29; 85 20; 86 25; + 87 9; 88 2; 89 2; 94 2; 95 1; + 96 3; 97 2; 98 24; 99 8; 100 13; + 101 4; 102 4; 103 7; 104 1; 105 3; + 108 1; 110 5; 111 2; 112 27; 113 8; + 114 15; 115 8; 116 2; 117 10; 118 1; + 119 3; 122 2; 124 1; 126 3; 127 2; + 128 2; 129 3; 131 17; 132 4; 133 31; + 134 4; 135 2; 139 1; 140 26; 141 8; + 142 7; 143 1; 144 1; 147 172; 148 23; + 149 15; 150 1; 154 6; 155 4; 156 813; + 157 105; 158 36; 159 3; 168 2; 170 3; + 174 2; 186 1; 190 1; 214 8; 215 2; + 228 2; 230 50; 231 11; 258 38; 259 8; + 260 3; 273 1; + +Name: Cytosine_(2TMS)_MP_RI: +1521_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 45 +Num Peaks: 136 + 70 163; 71 51; 72 195; 73 999; 74 154; + 75 116; 76 9; 77 6; 78 4; 79 3; + 80 3; 81 7; 82 33; 83 19; 84 79; + 85 35; 86 73; 87 16; 88 8; 89 2; + 90 1; 91 7; 92 2; 93 7; 94 15; + 95 54; 96 20; 97 49; 98 601; 99 93; + 100 338; 101 72; 102 24; 103 10; 104 2; + 105 15; 106 1; 107 1; 108 2; 109 14; + 110 13; 111 13; 112 24; 113 53; 114 43; + 115 18; 116 21; 117 10; 118 3; 119 1; + 120 10; 121 2; 122 2; 123 23; 124 16; + 125 148; 126 25; 127 18; 128 6; 129 3; + 130 74; 131 38; 132 22; 133 9; 134 2; + 135 1; 136 4; 137 2; 138 9; 139 12; + 140 12; 141 9; 142 5; 143 4; 144 2; + 146 62; 147 133; 148 23; 149 10; 150 33; + 151 5; 152 21; 153 5; 154 5; 155 10; + 157 19; 158 9; 159 2; 164 2; 165 1; + 166 8; 167 9; 168 49; 169 8; 170 246; + 171 50; 172 24; 173 5; 174 1; 180 2; + 181 5; 182 35; 183 11; 184 11; 185 2; + 186 1; 194 1; 195 1; 196 1; 197 22; + 198 7; 199 4; 200 1; 208 1; 209 1; + 210 5; 211 2; 212 2; 213 6; 214 1; + 224 16; 225 4; 226 2; 237 1; 238 87; + 239 26; 240 410; 241 87; 242 36; 243 5; + 244 1; 253 2; 254 434; 255 193; 256 60; + 257 14; + +Name: Butanoic acid_ 4-amino-_(3TMS)_MP_RI: +1525_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 46 +Num Peaks: 100 + 70 15; 71 8; 72 33; 73 999; 74 94; + 75 424; 76 16; 77 10; 80 1; 82 3; + 83 5; 84 13; 85 21; 86 331; 87 34; + 88 11; 89 6; 95 1; 96 1; 97 3; + 98 11; 99 22; 100 166; 101 28; 102 18; + 103 13; 104 2; 105 3; 110 2; 111 1; + 112 13; 113 13; 114 22; 115 18; 116 21; + 117 35; 118 6; 119 9; 124 1; 125 1; + 126 3; 127 2; 128 10; 129 12; 130 53; + 131 44; 132 15; 133 71; 134 10; 135 5; + 140 15; 141 2; 142 52; 143 60; 144 17; + 145 6; 146 14; 147 365; 148 53; 149 29; + 150 2; 154 1; 156 20; 157 5; 158 10; + 159 2; 160 2; 161 1; 170 4; 171 1; + 172 31; 173 6; 174 691; 175 114; 176 46; + 177 4; 186 3; 187 1; 188 1; 189 1; + 190 1; 198 1; 200 3; 204 1; 205 1; + 214 11; 215 1; 216 51; 217 10; 218 4; + 219 3; 230 4; 246 17; 247 4; 248 1; + 288 1; 304 82; 305 26; 306 12; 307 2; + +Name: Glutamic acid_(2TMS)_BP_RI: +1532_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 47 +Num Peaks: 75 + 72 55; 73 558; 74 89; 75 816; 76 66; + 77 44; 82 2; 83 10; 84 999; 85 42; + 86 11; 87 20; 88 12; 89 8; 90 2; + 91 6; 93 1; 98 4; 100 8; 101 17; + 102 9; 103 19; 104 2; 105 2; 114 7; + 115 7; 116 30; 117 22; 118 4; 119 2; + 128 4; 129 20; 130 31; 131 21; 132 5; + 133 16; 134 1; 135 1; 140 35; 141 3; + 142 7; 143 2; 144 7; 145 8; 146 13; + 147 50; 148 8; 149 9; 150 1; 156 49; + 157 11; 158 142; 159 21; 160 8; 161 1; + 172 1; 173 12; 174 238; 175 31; 176 10; + 185 1; 186 42; 187 5; 188 1; 201 8; + 202 1; 230 23; 231 4; 232 2; 248 7; + 249 1; 258 3; 276 16; 277 3; 278 1; + +Name: Phenylalanine_(1TMS)_BP_RI: +1549_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 48 +Num Peaks: 50 + 74 130; 75 482; 76 54; 77 169; 78 32; + 79 3; 80 4; 86 27; 87 45; 88 10; + 89 42; 90 19; 91 419; 92 58; 93 50; + 94 4; 95 1; 102 29; 103 166; 104 30; + 105 4; 117 16; 118 69; 119 46; 120 999; + 121 92; 122 3; 130 230; 131 48; 132 10; + 135 1; 146 392; 147 33; 148 15; 149 2; + 160 2; 161 2; 162 1; 163 1; 176 11; + 177 12; 178 2; 194 10; 195 2; 204 31; + 205 8; 206 2; 222 19; 223 3; 237 1; + +Name: Creatinine_(3TMS)_MP_RI: +1549_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 49 +Num Peaks: 97 + 70 23; 71 20; 72 39; 73 999; 74 85; + 75 45; 76 2; 77 1; 78 4; 83 4; + 84 17; 85 12; 86 16; 87 8; 88 2; + 97 1; 98 6; 99 36; 100 261; 101 31; + 102 13; 103 4; 105 1; 111 4; 112 4; + 113 14; 114 51; 115 641; 116 73; 117 32; + 118 3; 119 1; 125 2; 126 5; 127 3; + 128 15; 129 5; 130 24; 131 25; 132 7; + 133 6; 134 1; 139 2; 140 1; 141 8; + 142 11; 143 243; 144 31; 145 10; 146 3; + 147 39; 148 6; 149 3; 155 6; 156 2; + 157 11; 158 12; 159 2; 160 1; 168 1; + 170 1; 171 90; 172 20; 173 8; 174 1; + 183 1; 185 1; 186 1; 187 18; 188 6; + 189 2; 199 4; 200 2; 201 4; 202 1; + 204 2; 213 1; 214 1; 215 7; 216 2; + 226 5; 227 1; 240 1; 241 11; 242 2; + 243 1; 245 2; 256 2; 257 1; 314 24; + 315 7; 316 3; 328 1; 329 36; 330 13; + 331 6; 332 1; + +Name: Cysteine_(3TMS)_MP_RI: +1552_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 50 +Num Peaks: 80 + 70 20; 72 24; 73 999; 74 89; 75 123; + 76 11; 77 12; 78 1; 79 1; 82 1; + 83 1; 84 4; 86 13; 87 4; 88 1; + 89 3; 90 6; 91 17; 92 2; 93 2; + 98 4; 99 1; 100 170; 101 22; 102 11; + 103 12; 104 2; 105 6; 106 3; 113 1; + 114 7; 115 21; 116 42; 117 11; 118 5; + 119 8; 120 1; 128 1; 129 2; 130 14; + 131 14; 132 53; 133 25; 134 7; 135 2; + 144 2; 146 14; 147 78; 148 17; 149 11; + 150 1; 158 3; 159 2; 160 2; 163 6; + 164 1; 172 3; 173 1; 174 2; 185 2; + 188 2; 190 1; 191 1; 203 3; 204 10; + 205 5; 206 2; 216 1; 218 153; 219 31; + 220 165; 221 33; 222 20; 223 3; 232 5; + 233 1; 294 6; 295 1; 296 1; 322 1; + +Name: Ribose_ 2-deoxy-_(1MEOX)(3TMS)_BP_RI: +1568_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 51 +Num Peaks: 94 + 71 1; 72 17; 73 999; 74 81; 75 92; + 76 5; 77 3; 80 1; 82 1; 83 1; + 84 3; 85 1; 87 6; 88 3; 89 51; + 90 4; 91 3; 96 2; 97 1; 98 7; + 99 5; 100 6; 101 39; 102 5; 103 82; + 104 8; 111 1; 112 1; 113 3; 115 7; + 116 23; 117 58; 118 6; 119 8; 126 45; + 127 7; 128 4; 129 17; 130 2; 131 18; + 132 3; 133 60; 134 8; 135 5; 140 4; + 142 112; 143 20; 144 11; 145 2; 147 130; + 148 19; 149 12; 150 1; 152 1; 154 5; + 155 1; 156 1; 158 4; 159 1; 160 1; + 163 3; 168 4; 172 3; 173 23; 174 49; + 175 11; 176 2; 177 1; 186 3; 189 6; + 190 1; 191 5; 200 8; 201 1; 203 1; + 204 8; 205 22; 206 4; 207 2; 214 1; + 215 4; 216 3; 217 25; 218 5; 219 2; + 232 1; 244 4; 258 1; 262 1; 277 1; + 289 1; 307 10; 308 2; 309 1; + +Name: Ribose_ 2-deoxy-_(1MEOX)(3TMS)_MP_RI: +1570_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 52 +Num Peaks: 112 + 70 109; 71 11; 73 999; 74 76; 78 1; + 80 5; 81 1; 82 43; 83 3; 84 4; + 86 15; 87 8; 88 4; 89 88; 90 7; + 91 4; 94 1; 96 15; 97 2; 98 7; + 99 8; 100 10; 101 65; 102 10; 103 217; + 104 21; 105 162; 106 15; 107 6; 110 39; + 111 5; 112 5; 113 5; 114 3; 115 9; + 116 36; 117 110; 118 12; 119 14; 120 1; + 127 5; 128 9; 131 17; 132 3; 133 89; + 134 11; 135 7; 140 4; 141 1; 142 8; + 143 14; 144 11; 145 4; 146 1; 147 190; + 148 27; 149 13; 152 1; 154 1; 155 4; + 156 2; 158 7; 160 1; 163 13; 164 1; + 165 1; 168 12; 169 2; 170 2; 172 31; + 173 36; 174 33; 175 10; 176 2; 177 5; + 186 6; 187 1; 188 1; 189 14; 190 3; + 191 11; 192 1; 200 5; 201 1; 204 12; + 205 43; 206 9; 207 4; 214 1; 215 7; + 216 4; 217 66; 218 13; 219 6; 228 1; + 242 3; 243 2; 244 2; 245 2; 246 1; + 258 3; 259 1; 262 1; 274 4; 275 1; + 276 10; 277 5; 278 2; 289 2; 307 25; + 308 8; 309 3; + +Name: Glutaric acid_ 2-hydroxy-_(3TMS)_MP_RI: +1573_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 54 +Num Peaks: 95 + 71 9; 72 66; 73 999; 74 108; 75 309; + 76 21; 77 11; 83 1; 84 3; 85 186; + 86 10; 87 12; 88 11; 94 6; 95 15; + 97 2; 98 1; 99 15; 100 2; 101 30; + 102 9; 104 1; 111 1; 113 7; 114 2; + 115 35; 116 51; 117 21; 118 4; 119 9; + 120 1; 121 1; 129 650; 130 83; 131 74; + 132 9; 133 106; 134 15; 135 12; 136 1; + 141 1; 143 2; 145 1; 147 346; 148 57; + 149 121; 150 17; 151 8; 156 3; 157 164; + 158 21; 159 28; 160 3; 161 3; 162 1; + 163 13; 164 2; 165 1; 169 4; 175 2; + 177 1; 185 3; 187 2; 189 4; 190 2; + 191 2; 203 119; 204 36; 205 14; 206 3; + 207 2; 215 1; 218 7; 219 3; 220 2; + 221 7; 222 2; 223 1; 231 46; 232 10; + 233 7; 234 1; 246 6; 247 172; 248 37; + 249 16; 250 2; 259 3; 261 2; 321 7; + 322 3; 323 1; 349 26; 350 8; 351 4; + +Name: Glutaric acid_ 2-oxo-_(1MEOX)(2TMS)_MP_RI: +1577_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 55 +Num Peaks: 99 + 70 18; 72 40; 73 999; 74 125; 75 631; + 76 31; 77 21; 78 1; 79 1; 80 7; + 81 4; 82 11; 84 42; 85 10; 86 12; + 87 4; 88 3; 89 136; 90 12; 91 11; + 92 1; 93 1; 96 1; 98 6; 99 4; + 100 8; 101 4; 102 4; 103 6; 105 5; + 111 4; 112 52; 113 6; 114 1; 115 11; + 117 7; 118 1; 119 3; 125 3; 126 27; + 127 3; 128 8; 129 14; 130 1; 131 9; + 132 3; 133 29; 134 4; 135 2; 138 1; + 139 1; 142 3; 143 2; 144 1; 145 2; + 147 223; 148 33; 149 20; 150 2; 153 1; + 154 19; 155 4; 156 97; 157 13; 158 2; + 159 1; 163 3; 170 36; 171 7; 172 9; + 173 5; 174 2; 182 4; 183 3; 186 33; + 187 5; 188 1; 198 112; 199 16; 200 3; + 201 7; 202 22; 203 4; 214 1; 229 21; + 230 3; 231 1; 244 9; 245 2; 246 1; + 272 1; 273 1; 288 21; 289 6; 290 2; + 304 16; 305 3; 306 1; 319 1; + +Name: Proline [+CO2]_(2TMS)_BP_RI: +1583_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 56 +Num Peaks: 35 + 70 11; 72 109; 73 999; 74 91; 75 235; + 83 12; 84 16; 85 55; 86 6; 96 3; + 99 12; 109 3; 112 1; 113 5; 117 24; + 119 1; 126 8; 127 12; 128 1; 133 14; + 142 329; 143 51; 144 12; 147 125; 148 16; + 170 9; 171 2; 186 210; 187 29; 188 8; + 216 54; 217 13; 244 2; 288 16; 289 1; + +Name: Homocysteine_(2TMS)_MP_RI: +1583_IDENT:A+C +Author: contrib by M. Pietzke +ID: 57 +Num Peaks: 109 + 60 31; 61 73; 62 8; 63 9; 65 1; + 66 10; 67 2; 68 2; 70 15; 71 10; + 72 31; 73 999; 74 125; 75 401; 76 41; + 77 78; 78 7; 79 8; 80 1; 82 2; + 83 217; 84 17; 85 6; 86 11; 87 39; + 88 16; 89 20; 90 35; 91 50; 92 9; + 93 7; 94 1; 96 1; 97 1; 98 7; + 99 9; 100 60; 101 10; 102 15; 103 21; + 104 6; 105 9; 106 4; 107 1; 111 4; + 112 12; 113 9; 114 18; 115 9; 116 20; + 117 16; 118 6; 119 324; 120 35; 121 29; + 122 2; 124 1; 126 20; 127 3; 128 23; + 129 7; 130 39; 131 33; 132 11; 133 19; + 134 4; 135 5; 140 1; 141 1; 142 1; + 144 17; 145 3; 146 39; 147 133; 148 26; + 149 18; 150 1; 151 1; 156 1; 157 8; + 158 8; 159 1; 160 3; 161 3; 162 318; + 163 42; 164 29; 165 4; 172 30; 173 108; + 174 32; 175 7; 176 2; 188 3; 189 53; + 190 8; 191 5; 193 1; 223 2; 232 7; + 233 1; 234 1; 236 14; 237 3; 238 1; + 264 1; 279 39; 280 8; 281 5; + +Name: Hypotaurine_(3TMS)_MP_RI: +1597_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 58 +Num Peaks: 85 + 70 19; 71 9; 72 31; 73 999; 74 94; + 75 136; 76 8; 77 9; 83 1; 84 5; + 85 8; 86 78; 87 11; 88 5; 89 2; + 90 1; 91 3; 92 1; 93 1; 98 5; + 99 6; 100 512; 101 54; 102 26; 103 2; + 104 2; 105 3; 106 1; 108 1; 113 11; + 114 77; 115 18; 116 25; 117 12; 118 3; + 119 7; 120 1; 121 1; 122 13; 123 1; + 124 1; 129 4; 130 95; 131 27; 132 15; + 133 48; 134 7; 135 8; 136 1; 137 9; + 138 1; 142 1; 144 1; 145 1; 146 11; + 147 115; 148 20; 149 13; 150 1; 151 1; + 156 1; 158 3; 160 3; 172 45; 173 8; + 174 64; 175 11; 176 19; 177 3; 178 1; + 187 5; 188 302; 189 55; 190 25; 191 3; + 194 4; 204 1; 209 3; 220 1; 222 2; + 248 7; 249 1; 310 8; 311 2; 312 1; + +Name: Phosphoenolpyruvic acid_(3TMS)_MP_RI: +1597_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 59 +Num Peaks: 186 + 70 107; 71 70; 72 268; 75 999; 76 46; + 77 125; 79 15; 80 9; 81 8; 82 18; + 83 93; 84 54; 85 48; 86 9; 87 50; + 88 21; 89 79; 90 16; 91 28; 96 5; + 98 32; 99 13; 101 71; 103 153; 104 36; + 105 60; 106 23; 107 61; 108 6; 109 22; + 115 127; 116 60; 117 130; 118 9; 119 69; + 120 9; 121 85; 122 11; 123 35; 124 3; + 125 4; 127 5; 129 17; 130 24; 131 70; + 132 4; 133 599; 134 87; 135 328; 136 42; + 137 156; 138 14; 139 14; 140 8; 143 14; + 144 24; 145 9; 147 976; 148 165; 149 46; + 150 9; 151 57; 152 7; 153 10; 155 7; + 157 4; 158 5; 161 15; 162 1; 163 10; + 165 24; 167 35; 168 3; 170 3; 171 4; + 172 3; 173 2; 175 2; 177 4; 178 2; + 180 5; 181 131; 182 21; 183 42; 184 6; + 185 4; 186 2; 187 4; 189 88; 191 60; + 192 8; 193 57; 194 11; 195 115; 196 23; + 197 35; 198 8; 199 7; 201 6; 204 3; + 205 6; 207 72; 208 14; 209 27; 210 65; + 211 754; 212 130; 213 94; 214 27; 217 459; + 218 99; 219 44; 220 6; 221 8; 222 3; + 223 11; 224 3; 225 189; 226 35; 227 190; + 228 32; 229 19; 237 5; 238 25; 242 8; + 243 108; 244 21; 245 11; 246 1; 247 7; + 249 1; 252 2; 253 8; 255 7; 266 18; + 267 13; 268 6; 269 13; 270 3; 271 3; + 276 1; 279 1; 281 15; 282 6; 283 8; + 284 12; 285 30; 286 7; 287 2; 288 1; + 290 5; 291 1; 292 1; 294 6; 295 5; + 296 2; 297 3; 298 13; 299 254; 300 76; + 301 40; 302 8; 303 2; 304 1; 307 1; + 309 2; 310 2; 314 9; 315 18; 316 6; + 317 4; 319 1; 325 2; 326 2; 329 2; + 347 1; 368 15; 369 358; 370 114; 371 56; + 372 12; 373 3; 383 1; 384 22; 385 8; + 386 4; + +Name: Asparagine_(2TMS)_BP_RI: +1599_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 60 +Num Peaks: 73 + 70 81; 71 17; 72 92; 73 999; 74 202; + 75 955; 76 87; 77 58; 78 3; 83 1; + 84 12; 85 10; 86 23; 87 16; 88 5; + 90 9; 91 6; 93 2; 97 2; 98 4; + 99 8; 100 106; 101 3; 102 16; 103 13; + 105 2; 112 4; 114 21; 115 14; 116 210; + 117 33; 118 27; 119 4; 125 5; 127 4; + 128 40; 129 20; 130 107; 131 59; 132 20; + 133 27; 134 8; 141 9; 142 9; 143 47; + 144 14; 145 5; 146 7; 147 95; 148 11; + 149 15; 153 1; 154 5; 157 3; 158 7; + 159 246; 160 30; 161 12; 171 1; 172 3; + 186 11; 190 2; 202 4; 215 3; 216 1; + 220 2; 233 4; 239 6; 244 9; 245 2; + 261 3; 276 1; 342 1; + +Name: Glutamic acid_(3TMS)_MP_RI: +1618_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 61 +Num Peaks: 131 + 70 7; 71 6; 72 36; 73 999; 74 111; + 75 176; 76 21; 77 10; 80 1; 82 7; + 83 7; 84 332; 85 24; 86 17; 87 9; + 88 5; 89 4; 90 1; 95 4; 96 2; + 97 3; 98 15; 99 10; 100 110; 101 24; + 102 12; 103 21; 104 2; 105 5; 110 2; + 111 1; 112 17; 113 16; 114 27; 115 25; + 116 11; 117 19; 118 4; 119 6; 120 1; + 121 1; 126 3; 127 1; 128 416; 129 73; + 130 36; 131 35; 132 24; 133 71; 134 13; + 135 8; 136 1; 140 40; 141 6; 142 5; + 143 4; 144 4; 145 2; 146 3; 147 312; + 148 46; 149 66; 150 10; 151 4; 154 3; + 155 3; 156 200; 157 36; 158 44; 159 9; + 160 4; 161 2; 162 1; 163 3; 168 2; + 170 1; 172 5; 173 2; 174 5; 175 1; + 176 2; 177 2; 184 1; 186 2; 188 3; + 189 4; 190 2; 191 1; 198 1; 200 1; + 202 8; 203 6; 204 21; 205 6; 206 2; + 214 8; 215 3; 216 5; 217 1; 218 20; + 219 6; 220 2; 221 9; 222 2; 223 1; + 229 1; 230 72; 231 18; 232 9; 233 1; + 244 1; 245 6; 246 473; 247 102; 248 43; + 249 6; 250 1; 258 11; 259 3; 260 2; + 273 1; 274 5; 275 1; 320 4; 321 1; + 348 19; 349 6; 350 3; 363 7; 364 2; + 365 1; + +Name: Phenylalanine_(2TMS)_MP_RI: +1625_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 62 +Num Peaks: 84 + 70 8; 71 5; 72 21; 73 999; 74 82; + 75 113; 76 8; 77 16; 78 5; 79 2; + 80 1; 82 1; 83 1; 84 7; 85 3; + 86 17; 87 5; 88 2; 89 11; 90 5; + 91 153; 92 20; 93 3; 98 1; 99 1; + 100 169; 101 22; 102 12; 103 22; 104 4; + 105 6; 107 2; 115 8; 116 3; 117 13; + 118 7; 119 7; 120 4; 121 7; 122 1; + 128 1; 129 1; 130 29; 131 20; 132 25; + 133 26; 134 5; 135 6; 144 2; 145 3; + 146 6; 147 105; 148 17; 149 9; 150 1; + 158 2; 159 3; 160 13; 161 3; 162 4; + 163 6; 164 1; 174 3; 175 1; 176 6; + 177 8; 178 1; 190 2; 191 3; 192 186; + 193 29; 194 7; 195 1; 203 5; 204 7; + 205 1; 218 242; 219 43; 220 18; 221 2; + 266 13; 267 5; 268 1; 294 2; + +Name: Cytosine_(3TMS)_BP_RI: +1625_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 63 +Num Peaks: 57 + 70 33; 71 17; 72 41; 73 999; 74 78; + 75 275; 82 8; 85 14; 91 19; 97 7; + 98 11; 99 17; 100 85; 101 12; 103 9; + 109 4; 113 15; 114 9; 116 47; 127 5; + 129 17; 130 9; 131 27; 132 14; 133 21; + 134 7; 144 6; 147 89; 154 4; 155 4; + 156 33; 160 2; 170 25; 171 4; 172 3; + 174 5; 191 4; 192 27; 193 4; 197 47; + 198 5; 204 1; 217 6; 218 36; 219 6; + 224 11; 225 1; 238 7; 240 1; 263 4; + 312 47; 313 13; 314 5; 326 36; 327 21; + 328 6; 329 2; + +Name: Xylose_(1MEOX)(4TMS)_BP_RI: +1640_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 64 +Num Peaks: 99 + 70 10; 71 7; 72 27; 73 999; 74 84; + 75 100; 76 3; 77 6; 80 1; 82 3; + 84 4; 85 5; 86 4; 87 7; 88 5; + 89 82; 90 5; 91 1; 98 1; 99 5; + 100 21; 101 28; 102 11; 103 453; 104 35; + 105 23; 106 1; 111 2; 112 1; 113 4; + 114 5; 115 8; 116 7; 117 55; 118 5; + 119 9; 126 2; 127 1; 128 1; 129 52; + 130 10; 131 27; 132 3; 133 62; 134 8; + 135 2; 140 3; 143 8; 144 2; 145 4; + 146 1; 147 159; 148 20; 149 12; 150 1; + 157 4; 158 2; 159 2; 160 33; 161 6; + 162 1; 163 7; 164 1; 168 1; 172 2; + 174 3; 175 4; 177 2; 189 42; 190 8; + 191 12; 192 1; 193 1; 201 1; 203 1; + 204 13; 205 16; 206 1; 207 1; 214 1; + 217 149; 218 26; 219 12; 220 2; 221 3; + 231 2; 232 1; 233 9; 234 2; 235 1; + 247 1; 256 1; 262 2; 277 10; 278 3; + 291 1; 307 40; 308 11; 309 4; 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Pietzke +ID: 144 +Num Peaks: 211 + 60 6; 61 13; 62 1; 63 2; 65 3; + 66 5; 67 10; 68 19; 69 22; 70 12; + 71 8; 72 21; 73 999; 74 91; 75 173; + 76 13; 77 31; 78 3; 79 7; 80 3; + 81 25; 82 10; 83 3; 84 3; 85 11; + 86 3; 87 5; 89 8; 90 1; 91 2; + 92 2; 93 1; 94 3; 95 8; 96 13; + 97 23; 98 7; 99 37; 100 12; 101 22; + 102 8; 103 15; 104 1; 105 4; 106 1; + 107 2; 108 2; 109 2; 110 2; 111 8; + 112 6; 113 28; 114 5; 115 18; 116 9; + 117 10; 118 2; 119 7; 120 3; 121 4; + 122 2; 123 2; 124 13; 125 10; 126 8; + 127 12; 128 3; 129 73; 130 9; 131 18; + 132 3; 133 72; 134 10; 135 22; 136 3; + 137 9; 138 3; 139 3; 140 14; 141 11; + 142 10; 143 30; 144 4; 145 5; 147 123; + 148 32; 149 25; 150 3; 151 7; 152 1; + 153 12; 154 5; 155 8; 156 3; 157 5; + 158 2; 159 1; 162 1; 163 3; 165 3; + 166 1; 167 6; 168 11; 169 409; 170 59; + 171 36; 172 5; 173 2; 174 1; 177 4; + 179 1; 181 13; 182 3; 183 19; 184 5; + 185 12; 186 2; 187 1; 189 2; 191 20; + 192 3; 193 7; 194 1; 195 12; 196 5; + 197 4; 198 1; 199 1; 201 1; 204 2; + 205 1; 207 9; 208 2; 209 3; 210 2; + 211 97; 212 16; 213 15; 214 1; 215 43; + 216 9; 217 22; 218 4; 219 1; 221 1; + 222 1; 225 16; 226 7; 227 39; 228 6; + 229 6; 230 54; 231 11; 232 4; 237 3; + 239 2; 240 1; 241 4; 243 48; 244 8; + 245 4; 252 2; 253 3; 254 1; 255 1; + 256 1; 257 3; 258 12; 259 6; 260 1; + 265 10; 266 1; 267 1; 269 1; 280 9; + 281 11; 282 2; 283 3; 284 1; 285 7; + 286 1; 287 1; 298 2; 299 85; 300 26; + 301 13; 302 2; 313 1; 314 6; 315 150; + 316 42; 317 23; 318 3; 321 1; 323 1; + 327 1; 328 5; 329 1; 343 2; 355 1; + 369 4; 370 5; 371 3; 372 1; 373 1; + 387 1; 395 1; 411 1; 485 1; 597 1; + 598 1; + +Name: AMP_(5TMS)_MP_RI: +3066_IDENT:A+C +Author: contrib by M. Pietzke +ID: 145 +Num Peaks: 228 + 60 4; 61 12; 62 1; 63 3; 65 4; + 66 9; 67 12; 68 23; 69 11; 70 5; + 71 6; 72 19; 73 999; 74 88; 75 126; + 76 8; 77 38; 78 4; 79 10; 80 3; + 81 33; 82 3; 83 3; 84 4; 85 10; + 86 4; 87 5; 89 7; 91 2; 92 4; + 93 4; 94 4; 95 7; 96 1; 97 12; + 98 3; 99 15; 100 3; 101 25; 102 4; + 103 14; 104 1; 105 4; 106 1; 107 3; + 108 22; 109 5; 110 1; 111 9; 112 1; + 113 15; 114 4; 115 18; 116 10; 117 11; + 118 2; 119 14; 120 3; 121 7; 122 1; + 123 2; 125 8; 126 3; 127 9; 128 1; + 129 58; 130 8; 131 18; 132 4; 133 64; + 134 11; 135 54; 136 55; 137 11; 138 1; + 139 2; 140 21; 141 12; 142 15; 143 23; + 144 3; 145 5; 146 2; 147 108; 148 25; + 149 21; 150 4; 151 8; 152 1; 153 11; + 154 2; 155 3; 156 2; 157 4; 158 2; + 159 2; 160 2; 161 2; 162 2; 163 2; + 164 28; 165 7; 166 2; 167 4; 168 2; + 169 382; 170 54; 171 38; 172 5; 173 2; + 174 3; 175 2; 176 2; 177 2; 178 2; + 179 3; 180 1; 181 10; 182 1; 183 5; + 184 4; 185 2; 186 6; 187 2; 188 1; + 189 2; 190 2; 191 6; 192 13; 193 8; + 194 3; 195 11; 196 2; 197 3; 199 1; + 202 1; 204 2; 205 2; 206 15; 207 19; + 208 23; 209 5; 210 2; 211 64; 212 10; + 213 6; 214 8; 215 12; 216 2; 217 13; + 218 4; 219 1; 220 2; 221 2; 222 1; + 225 14; 226 3; 227 15; 228 2; 229 3; + 230 85; 231 22; 232 9; 233 2; 234 12; + 235 2; 236 3; 237 2; 241 1; 242 1; + 243 52; 244 13; 245 7; 246 1; 248 2; + 249 3; 250 12; 251 2; 253 2; 255 1; + 257 3; 258 49; 259 15; 260 6; 261 1; + 262 5; 263 1; 264 1; 265 14; 266 3; + 267 1; 269 1; 283 1; 285 4; 286 1; + 290 1; 298 1; 299 52; 300 17; 301 8; + 302 3; 303 3; 304 8; 305 1; 306 6; + 307 1; 313 1; 314 4; 315 153; 316 41; + 317 23; 318 4; 319 1; 320 1; 328 1; + 371 5; 372 1; 373 1; 378 1; 382 14; + 383 5; 384 2; 387 2; 393 1; 394 14; + 395 5; 396 1; 411 1; + + diff --git a/20200929_Ident_Mix_Database_Thermo.msp b/20200929_Ident_Mix_Database_Thermo.msp new file mode 100644 index 0000000..b2f580c --- /dev/null +++ b/20200929_Ident_Mix_Database_Thermo.msp @@ -0,0 +1,4157 @@ +Name: Pyruvic acid_(1MEOX)(1TMS)_MP_RI: +1047_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 0 +Num Peaks: 40 + 70 25; 71 12; 72 110; 73 999; 74 291; + 75 103; 76 11; 77 4; 83 1; 84 17; + 85 4; 86 7; 88 1; 89 255; 90 21; + 91 10; 98 3; 99 77; 100 60; 101 9; + 102 1; 103 4; 114 9; 115 95; 116 13; + 117 24; 118 3; 119 2; 130 2; 143 3; + 158 17; 159 6; 174 252; 175 30; 176 10; + 189 5; 191 2; 207 18; 208 3; 209 1; + +Name: Lactic acid_(2TMS)_MP_RI: +1053_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 1 +Num Peaks: 47 + 70 6; 71 8; 72 33; 73 999; 74 86; + 75 174; 76 12; 77 12; 85 1; 86 2; + 87 31; 88 36; 89 8; 94 1; 99 1; + 101 23; 102 18; 103 17; 104 2; 105 6; + 113 1; 115 12; 116 5; 117 372; 118 40; + 119 21; 120 1; 129 7; 130 1; 131 27; + 132 4; 133 59; 134 8; 135 4; 147 423; + 148 67; 149 36; 150 3; 175 2; 190 39; + 191 64; 192 14; 193 5; 203 2; 219 14; + 220 2; 221 1; + +Name: Valine_(1TMS)_BP_RI: +1085_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 2 +Num Peaks: 37 + 70 17; 71 10; 72 999; 73 239; 74 111; + 75 277; 76 24; 77 16; 82 4; 83 1; + 85 3; 86 8; 87 28; 88 5; 91 7; + 92 1; 102 10; 103 30; 104 2; 105 1; + 112 1; 113 5; 114 1; 117 1; 118 1; + 128 16; 129 4; 130 36; 131 8; 132 2; + 146 35; 147 4; 156 27; 157 5; 158 2; + 174 15; 175 2; + +Name: Alanine_(2TMS)_BP_RI: +1091_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 3 +Num Peaks: 52 + 70 19; 72 28; 73 999; 74 97; 75 147; + 76 12; 77 11; 82 1; 83 1; 84 4; + 86 40; 87 10; 88 7; 89 2; 94 14; + 95 1; 98 2; 99 1; 100 59; 101 19; + 102 20; 103 42; 104 4; 105 5; 112 1; + 113 1; 114 9; 115 12; 116 858; 117 105; + 118 35; 119 6; 128 13; 129 2; 130 5; + 131 16; 132 7; 133 24; 134 3; 135 1; + 144 3; 146 2; 147 169; 148 27; 149 14; + 150 1; 174 1; 190 32; 191 7; 192 2; + 218 7; 219 1; + +Name: Acetoacetic acid_(1MEOX)(1TMS)_BP_RI: +1113_IDENT:C+D +Author: contrib by M. Pietzke +ID: 4 +Num Peaks: 65 + 60 24; 61 56; 62 4; 63 2; 67 4; + 68 8; 69 3; 70 17; 71 8; 72 65; + 73 999; 74 93; 75 324; 76 22; 77 19; + 78 1; 79 1; 80 1; 81 1; 82 56; + 83 6; 84 8; 85 7; 86 5; 87 3; + 88 14; 89 437; 90 35; 91 19; 92 1; + 94 3; 97 2; 98 19; 99 7; 100 3; + 101 19; 102 2; 103 9; 104 1; 112 54; + 113 29; 114 48; 115 6; 116 20; 117 38; + 118 4; 119 1; 128 2; 129 1; 130 1; + 132 2; 144 9; 145 1; 146 1; 156 42; + 157 5; 158 2; 172 26; 173 4; 174 1; + 188 12; 189 1; 203 31; 204 4; 205 1; + +Name: Glycine_(2TMS)_BP_RI: +1117_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 5 +Num Peaks: 44 + 70 14; 71 8; 72 52; 73 999; 74 96; + 75 152; 76 9; 77 3; 81 6; 83 1; + 85 2; 86 45; 87 31; 88 12; 89 2; + 100 10; 101 12; 102 927; 103 135; 104 40; + 105 2; 106 1; 114 4; 115 5; 117 14; + 118 2; 119 4; 130 3; 131 28; 132 13; + 133 20; 134 3; 146 1; 147 281; 148 44; + 149 21; 150 2; 160 1; 176 40; 177 7; + 178 1; 204 35; 205 6; 206 3; + +Name: Acetoacetic acid_(1MEOX)(1TMS)_MP_RI: +1132_IDENT:C+D +Author: contrib by M. Pietzke +ID: 6 +Num Peaks: 64 + 60 21; 61 55; 62 4; 63 2; 67 4; + 68 8; 69 3; 70 14; 71 7; 72 61; + 73 999; 74 94; 75 341; 76 23; 77 19; + 78 1; 79 1; 82 32; 83 5; 84 9; + 85 7; 86 14; 87 4; 88 20; 89 295; + 90 24; 91 20; 92 1; 94 3; 97 1; + 98 13; 99 6; 100 6; 101 24; 102 8; + 103 16; 104 2; 105 1; 112 4; 113 25; + 114 49; 115 7; 116 84; 117 44; 118 16; + 119 3; 128 1; 129 1; 130 3; 131 1; + 132 3; 144 13; 145 1; 156 3; 158 1; + 172 24; 173 4; 174 1; 188 72; 189 9; + 190 3; 203 33; 204 4; 205 1; + +Name: Leucine_(1TMS)_BP_RI: +1153_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 7 +Num Peaks: 40 + 70 59; 71 13; 72 7; 73 312; 74 116; + 75 423; 76 41; 77 27; 83 1; 84 16; + 85 12; 86 999; 87 89; 88 6; 89 1; + 91 5; 96 7; 99 4; 100 6; 102 11; + 103 55; 104 15; 105 5; 114 1; 118 1; + 128 7; 129 17; 130 29; 131 15; 132 4; + 142 6; 143 1; 144 3; 146 39; 160 1; + 170 25; 171 12; 172 1; 188 24; 189 1; + +Name: Butanoic acid_ 3-hydroxy-_(2TMS)_MP_RI: +1155_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 8 +Num Peaks: 73 + 70 12; 71 16; 72 59; 73 999; 74 103; + 75 552; 76 41; 77 31; 78 1; 79 3; + 83 1; 84 1; 85 10; 87 17; 88 113; + 89 15; 90 1; 91 2; 97 1; 98 1; + 99 30; 100 4; 101 53; 102 9; 103 18; + 104 2; 105 7; 106 1; 109 3; 113 2; + 115 60; 116 14; 117 398; 118 42; 119 26; + 120 1; 129 4; 130 59; 131 41; 132 8; + 133 94; 134 12; 135 6; 142 1; 143 17; + 144 1; 145 1; 146 1; 147 713; 148 113; + 149 62; 150 6; 151 1; 157 1; 158 1; + 161 1; 162 1; 163 1; 175 1; 189 17; + 190 3; 191 165; 192 29; 193 13; 194 1; + 204 10; 205 2; 206 1; 217 2; 231 1; + 233 39; 234 7; 235 3; + +Name: Butanoic acid_ 2-amino-_(2TMS)_MP_RI: +1167_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 9 +Num Peaks: 61 + 70 13; 71 9; 72 25; 73 999; 74 97; + 75 143; 76 10; 77 11; 81 8; 82 6; + 83 2; 84 8; 85 8; 86 28; 87 10; + 88 4; 95 2; 96 3; 97 1; 98 22; + 99 4; 100 59; 101 16; 102 9; 103 27; + 104 3; 105 3; 112 1; 113 1; 114 24; + 115 15; 116 6; 117 11; 118 2; 119 2; + 126 1; 128 7; 129 5; 130 742; 131 101; + 132 39; 133 27; 134 3; 135 2; 142 18; + 143 2; 144 2; 146 3; 147 129; 148 20; + 149 11; 150 1; 158 2; 160 1; 174 2; + 204 26; 205 8; 206 2; 218 11; 219 1; + 232 4; + +Name: Proline_(1TMS)_BP_RI: +1173_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 10 +Num Peaks: 22 + 70 999; 71 54; 72 11; 73 71; 74 11; + 75 167; 76 9; 77 8; 86 3; 98 1; + 99 1; 100 1; 101 1; 103 68; 104 4; + 105 2; 130 2; 144 7; 145 1; 170 1; + 172 17; 173 1; + +Name: Isoleucine_(1TMS)_BP_RI: +1175_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 11 +Num Peaks: 55 + 70 42; 71 6; 72 10; 73 266; 74 107; + 75 322; 76 29; 77 16; 81 1; 82 1; + 83 1; 84 15; 85 9; 86 999; 87 99; + 88 11; 89 2; 91 9; 92 2; 93 1; + 96 7; 97 1; 98 1; 99 6; 100 4; + 101 1; 102 16; 103 37; 104 6; 105 4; + 114 1; 116 1; 117 3; 118 4; 119 1; + 120 1; 127 4; 128 1; 130 44; 131 18; + 132 10; 142 17; 143 5; 144 2; 146 55; + 147 6; 148 2; 158 1; 160 1; 170 26; + 171 7; 172 1; 174 1; 188 22; 189 2; + +Name: Alanine_ beta-_(2TMS)_BP_RI: +1189_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 12 +Num Peaks: 49 + 70 14; 72 74; 73 999; 74 143; 75 278; + 76 15; 77 5; 81 19; 84 4; 86 104; + 87 19; 88 16; 98 3; 99 94; 100 81; + 101 32; 102 784; 103 88; 104 26; 105 5; + 115 23; 116 30; 117 96; 118 7; 119 6; + 129 12; 130 2; 131 46; 132 17; 133 34; + 134 1; 142 2; 147 440; 148 76; 149 35; + 150 2; 160 2; 176 271; 177 40; 178 18; + 179 1; 189 2; 190 3; 204 5; 216 6; + 217 1; 218 65; 219 10; 220 4; + +Name: Isobutanoic acid_ 3-amino-_(2TMS)_BP_RI: +1208_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 13 +Num Peaks: 64 + 70 19; 71 11; 72 40; 73 893; 74 105; + 75 194; 76 16; 77 14; 81 12; 84 9; + 85 9; 86 63; 87 19; 88 10; 89 5; + 94 2; 96 2; 98 3; 99 5; 100 39; + 101 13; 102 999; 103 107; 104 42; 105 4; + 112 1; 113 11; 114 16; 115 18; 116 7; + 117 11; 119 4; 128 2; 129 9; 130 13; + 131 56; 132 14; 133 24; 134 3; 135 1; + 142 3; 143 4; 144 1; 146 2; 147 163; + 148 26; 149 14; 150 1; 156 1; 158 1; + 160 1; 174 1; 176 81; 177 14; 178 7; + 202 2; 203 1; 218 38; 219 7; 220 3; + 230 1; 232 14; 233 2; 234 1; + +Name: Valine_(2TMS)_MP_RI: +1213_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 14 +Num Peaks: 65 + 70 24; 71 9; 72 39; 73 999; 74 103; + 75 129; 76 9; 77 10; 82 7; 83 4; + 84 7; 85 8; 86 22; 87 7; 88 3; + 89 1; 96 3; 97 2; 98 7; 99 4; + 100 105; 101 16; 102 10; 103 19; 104 1; + 105 2; 110 1; 112 7; 113 3; 114 21; + 115 8; 116 3; 117 10; 118 3; 119 3; + 128 18; 129 10; 130 14; 131 15; 132 20; + 133 26; 134 4; 135 1; 142 4; 143 3; + 144 557; 145 72; 146 29; 147 116; 148 19; + 149 10; 150 1; 156 12; 157 2; 158 2; + 159 2; 160 3; 163 1; 174 2; 203 4; + 218 79; 219 18; 220 7; 221 1; 246 3; + +Name: Urea_(2TMS)_MP_RI: +1249_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 15 +Num Peaks: 77 + 70 127; 71 105; 72 140; 73 556; 74 226; + 75 198; 76 18; 77 9; 78 42; 79 73; + 80 5; 82 1; 83 6; 84 21; 85 38; + 86 32; 87 90; 88 11; 89 6; 90 7; + 91 1; 96 2; 97 3; 98 5; 99 241; + 100 193; 101 47; 102 27; 103 13; 104 3; + 105 8; 111 10; 112 2; 113 19; 114 22; + 115 35; 116 12; 118 4; 119 2; 127 3; + 128 1; 129 3; 130 82; 131 74; 132 58; + 133 28; 134 5; 135 1; 139 2; 141 6; + 142 1; 143 2; 146 71; 147 999; 148 158; + 149 74; 150 7; 151 1; 155 7; 156 2; + 157 16; 158 2; 159 2; 171 265; 172 46; + 173 70; 174 11; 175 4; 186 11; 187 1; + 188 2; 189 383; 190 67; 191 30; 192 2; + 204 11; 205 1; + +Name: Serine_(2TMS)_BP_RI: +1263_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 16 +Num Peaks: 77 + 70 19; 71 9; 72 33; 73 999; 74 134; + 75 474; 76 41; 77 27; 78 3; 79 3; + 81 9; 82 1; 83 1; 84 5; 85 10; + 86 24; 87 29; 88 49; 89 21; 90 6; + 91 11; 92 1; 93 1; 96 1; 98 2; + 99 4; 100 60; 101 18; 102 36; 103 111; + 104 12; 105 8; 113 1; 114 2; 115 12; + 116 680; 117 87; 118 32; 119 6; 120 1; + 127 1; 128 2; 129 3; 130 46; 131 25; + 132 379; 133 67; 134 19; 135 4; 142 1; + 143 2; 144 75; 145 9; 146 46; 147 82; + 148 15; 149 11; 150 1; 159 26; 160 3; + 161 1; 174 2; 188 9; 189 3; 190 2; + 206 4; 207 1; 216 2; 217 2; 218 1; + 219 18; 220 3; 221 1; 234 12; 235 2; + 236 1; 299 1; + +Name: Leucine_(2TMS)_MP_RI: +1278_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 17 +Num Peaks: 116 + 70 16; 71 10; 72 24; 73 999; 74 93; + 75 110; 76 8; 77 14; 79 2; 80 1; + 81 1; 82 3; 83 3; 84 9; 85 5; + 86 20; 87 7; 88 3; 89 3; 91 1; + 96 2; 97 2; 98 4; 99 8; 100 66; + 101 10; 102 123; 103 29; 104 6; 105 6; + 106 1; 107 2; 109 1; 110 1; 112 2; + 113 2; 114 3; 115 25; 116 26; 117 12; + 118 3; 119 8; 120 1; 121 3; 123 2; + 126 1; 128 17; 129 5; 130 28; 131 17; + 132 15; 133 51; 134 7; 135 10; 136 1; + 137 6; 142 9; 143 2; 144 3; 145 1; + 146 2; 147 77; 148 12; 149 6; 151 3; + 156 2; 157 1; 158 445; 159 66; 160 20; + 161 2; 163 1; 165 2; 167 2; 170 5; + 171 1; 172 1; 174 2; 176 1; 177 2; + 179 1; 181 6; 182 1; 183 2; 189 2; + 191 6; 192 1; 193 9; 194 1; 195 2; + 203 1; 207 6; 208 1; 209 1; 211 19; + 212 2; 213 1; 218 13; 219 2; 220 1; + 225 4; 227 1; 232 16; 233 4; 234 1; + 260 3; 283 4; 284 1; 298 1; 299 59; + 300 15; 301 7; 302 1; 314 8; 315 2; + 316 1; + +Name: Glycerol_(3TMS)_MP_RI: +1280_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 18 +Num Peaks: 76 + 70 7; 71 10; 72 27; 73 999; 74 83; + 75 104; 76 6; 77 7; 83 1; 85 7; + 86 1; 87 11; 88 8; 89 36; 90 3; + 91 1; 99 3; 101 47; 102 6; 103 173; + 104 17; 105 12; 106 1; 113 4; 115 17; + 116 14; 117 202; 118 19; 119 21; 120 2; + 121 1; 128 1; 129 28; 130 4; 131 33; + 132 4; 133 139; 134 18; 135 12; 136 1; + 145 1; 147 322; 148 49; 149 36; 150 4; + 151 2; 159 2; 161 1; 163 5; 165 1; + 174 1; 175 22; 176 4; 177 12; 178 1; + 179 1; 189 4; 190 1; 191 14; 192 3; + 193 2; 203 12; 204 16; 205 107; 206 20; + 207 10; 208 1; 211 1; 217 5; 218 32; + 219 6; 220 2; 221 1; 293 1; 299 5; + 300 1; + +Name: Pyruvic acid_ 3-hydroxy-_(1MEOX)(2TMS)_BP_RI: +1295_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 19 +Num Peaks: 58 + 70 39; 72 29; 73 999; 74 80; 76 16; + 84 537; 85 35; 86 30; 87 8; 88 17; + 89 199; 90 17; 91 6; 98 7; 100 131; + 101 11; 102 19; 103 116; 104 9; 105 14; + 114 179; 115 21; 116 6; 119 6; 128 62; + 129 2; 130 7; 131 20; 132 2; 133 23; + 147 268; 148 38; 149 20; 150 1; 156 4; + 157 5; 158 4; 160 15; 163 13; 164 4; + 172 12; 174 2; 177 22; 178 3; 182 4; + 186 8; 187 1; 188 4; 201 4; 204 10; + 216 1; 218 1; 234 5; 235 1; 246 5; + 262 52; 263 9; 264 4; + +Name: Isoleucine_(2TMS)_MP_RI: +1301_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 20 +Num Peaks: 83 + 70 15; 71 6; 72 27; 73 999; 74 109; + 75 28; 76 7; 77 5; 80 1; 81 1; + 82 5; 83 2; 84 14; 85 8; 86 31; + 87 2; 88 3; 89 2; 90 8; 95 1; + 96 5; 97 4; 98 10; 99 6; 100 122; + 101 21; 102 41; 103 23; 104 3; 105 4; + 110 3; 112 5; 113 3; 114 22; 115 8; + 116 7; 118 1; 119 4; 120 1; 126 2; + 127 1; 128 22; 129 12; 131 11; 132 23; + 133 30; 134 6; 135 2; 142 11; 143 8; + 144 6; 145 1; 147 108; 148 19; 149 12; + 150 1; 156 4; 157 2; 158 673; 159 102; + 160 35; 161 4; 162 1; 163 4; 164 1; + 170 10; 171 2; 172 1; 174 3; 175 1; + 203 6; 204 1; 207 1; 216 1; 218 99; + 219 15; 220 7; 221 1; 232 24; 233 8; + 234 3; 260 4; 261 1; + +Name: Threonine_(2TMS)_BP_RI: +1303_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 21 +Num Peaks: 67 + 70 9; 71 8; 72 27; 73 999; 74 115; + 75 377; 76 29; 77 16; 81 5; 83 2; + 84 7; 85 6; 86 12; 87 59; 88 11; + 89 5; 90 1; 91 2; 98 7; 99 4; + 100 19; 101 25; 102 18; 103 12; 104 4; + 105 4; 112 3; 113 1; 114 22; 115 24; + 116 17; 117 298; 118 29; 119 12; 128 5; + 129 5; 130 215; 131 72; 132 58; 133 24; + 134 5; 135 2; 140 1; 144 2; 145 1; + 146 60; 147 102; 148 20; 149 9; 150 1; + 156 1; 158 18; 159 3; 160 2; 176 2; + 177 1; 202 1; 203 1; 204 6; 205 1; + 219 55; 220 14; 221 5; 230 1; 231 1; + 248 5; 249 1; + +Name: Proline_(2TMS)_MP_RI: +1305_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 22 +Num Peaks: 56 + 70 30; 72 63; 73 999; 74 83; 75 53; + 76 5; 80 6; 82 3; 83 6; 84 10; + 87 5; 88 1; 94 1; 95 1; 96 3; + 97 3; 98 8; 99 9; 100 24; 101 9; + 103 1; 105 2; 107 2; 112 2; 113 7; + 114 2; 115 3; 117 7; 119 2; 124 3; + 126 5; 127 4; 128 4; 131 13; 132 2; + 133 17; 134 2; 138 1; 140 10; 141 4; + 142 735; 143 97; 144 30; 145 1; 147 81; + 148 13; 149 5; 154 1; 170 8; 171 1; + 172 1; 175 3; 216 30; 217 6; 218 2; + 244 2; + +Name: Glycine_(3TMS)_MP_RI: +1313_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 23 +Num Peaks: 69 + 70 14; 71 11; 72 27; 73 999; 74 83; + 75 65; 76 3; 77 4; 84 5; 85 8; + 86 267; 87 31; 88 12; 89 2; 95 1; + 99 4; 100 145; 101 30; 102 16; 103 12; + 104 2; 105 4; 113 5; 114 5; 115 8; + 116 13; 117 37; 118 6; 119 11; 120 1; + 129 2; 130 26; 131 32; 132 9; 133 101; + 134 15; 135 8; 144 10; 145 2; 146 3; + 147 176; 148 29; 149 15; 150 1; 158 15; + 159 4; 160 7; 161 1; 172 5; 173 1; + 174 416; 175 76; 176 34; 177 7; 178 1; + 188 7; 189 1; 190 1; 202 3; 204 2; + 246 4; 247 1; 248 61; 249 17; 250 8; + 251 1; 276 13; 277 3; 278 1; + +Name: Maleic acid_(2TMS)_MP_RI: +1314_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 24 +Num Peaks: 72 + 70 11; 71 13; 72 33; 73 999; 74 87; + 75 334; 76 22; 77 18; 78 2; 79 2; + 81 1; 82 11; 83 134; 84 42; 85 23; + 86 3; 87 8; 88 1; 89 6; 93 1; + 95 1; 97 1; 98 15; 99 12; 100 2; + 101 4; 102 3; 103 13; 104 2; 105 5; + 111 2; 113 15; 114 1; 115 37; 116 4; + 117 15; 118 2; 119 5; 126 21; 127 6; + 128 6; 129 4; 131 19; 132 5; 133 49; + 134 6; 135 4; 142 4; 143 28; 144 3; + 145 2; 147 917; 148 128; 149 67; 150 6; + 151 1; 155 19; 156 3; 157 7; 158 1; + 159 2; 170 17; 171 6; 172 1; 173 2; + 215 6; 216 1; 217 2; 242 3; 245 56; + 246 11; 247 4; + +Name: Succinic acid_(2TMS)_MP_RI: +1326_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 25 +Num Peaks: 65 + 70 7; 71 8; 72 40; 73 766; 74 89; + 75 518; 76 39; 77 25; 82 4; 83 3; + 84 4; 85 14; 86 18; 87 11; 88 4; + 89 9; 90 1; 97 1; 99 7; 100 1; + 101 9; 102 3; 103 9; 104 1; 105 4; + 111 1; 113 11; 114 2; 115 16; 116 19; + 117 16; 118 2; 119 4; 128 3; 129 98; + 130 15; 131 22; 132 3; 133 36; 134 5; + 135 4; 143 4; 145 5; 146 1; 147 999; + 148 152; 149 81; 150 8; 151 2; 156 2; + 157 5; 163 2; 172 38; 173 21; 174 3; + 175 2; 190 1; 203 3; 217 1; 218 5; + 219 1; 247 59; 248 11; 249 5; 262 2; + +Name: Glyceric acid_(3TMS)_MP_RI: +1339_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 26 +Num Peaks: 78 + 70 4; 71 5; 72 23; 73 999; 74 100; + 75 130; 76 6; 77 6; 84 1; 85 3; + 86 2; 87 8; 88 5; 89 28; 90 2; + 91 1; 99 3; 100 1; 101 51; 102 160; + 103 165; 104 18; 105 11; 106 1; 113 1; + 115 14; 116 16; 117 88; 118 9; 119 16; + 120 1; 121 1; 129 3; 130 41; 131 35; + 132 6; 133 184; 134 23; 135 17; 136 1; + 142 1; 143 3; 145 1; 147 360; 148 53; + 149 33; 150 4; 151 2; 159 1; 161 1; + 163 3; 173 2; 175 15; 176 2; 177 9; + 178 1; 189 202; 190 38; 191 20; 192 3; + 193 1; 204 5; 205 39; 206 7; 207 5; + 217 12; 218 2; 219 5; 220 1; 221 5; + 222 1; 292 59; 293 17; 294 8; 295 1; + 307 11; 308 3; 309 1; + +Name: Pyruvic acid_ 3-hydroxy-_(1MEOX)(2TMS)_MP_RI: +1346_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 27 +Num Peaks: 74 + 70 46; 71 17; 72 31; 73 999; 74 94; + 75 79; 76 4; 77 1; 82 1; 83 6; + 84 297; 85 33; 86 22; 87 10; 88 9; + 89 214; 90 17; 91 6; 94 1; 98 9; + 99 6; 100 38; 101 5; 102 6; 103 47; + 104 5; 105 6; 110 2; 112 1; 113 2; + 114 183; 115 23; 116 8; 117 6; 119 9; + 127 4; 128 14; 129 1; 130 2; 131 20; + 132 3; 133 22; 134 2; 135 1; 142 1; + 144 1; 147 192; 148 30; 149 15; 150 1; + 156 1; 157 1; 158 6; 159 1; 160 3; + 163 14; 164 2; 172 10; 173 2; 177 4; + 186 14; 187 4; 188 5; 189 1; 191 5; + 192 1; 201 6; 202 1; 204 2; 234 1; + 246 8; 262 64; 263 13; 264 5; + +Name: Uracil_(2TMS)_MP_RI: +1348_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 28 +Num Peaks: 122 + 70 97; 71 43; 72 134; 73 709; 74 75; + 75 76; 76 17; 77 5; 79 3; 80 3; + 81 1; 82 9; 83 11; 84 28; 85 80; + 86 39; 87 21; 88 5; 89 4; 91 3; + 92 2; 93 3; 94 4; 95 10; 96 29; + 97 15; 98 40; 99 999; 100 289; 101 88; + 102 20; 103 17; 104 3; 105 25; 106 6; + 107 1; 108 1; 109 41; 110 8; 111 15; + 112 7; 113 196; 114 22; 115 18; 116 6; + 117 27; 118 4; 119 5; 120 5; 121 1; + 123 1; 124 7; 125 6; 126 223; 127 35; + 128 15; 129 4; 130 2; 131 76; 132 15; + 133 38; 134 5; 135 2; 137 1; 138 2; + 139 4; 140 5; 141 5; 142 6; 143 3; + 144 4; 145 1; 147 465; 148 69; 149 35; + 150 3; 151 1; 153 22; 154 2; 155 2; + 156 9; 157 14; 158 16; 159 4; 160 2; + 166 4; 167 6; 168 4; 169 18; 170 4; + 171 2; 172 3; 173 2; 174 5; 175 1; + 181 1; 182 5; 183 14; 184 7; 185 17; + 186 4; 187 1; 197 2; 198 2; 199 2; + 211 3; 212 3; 213 2; 225 3; 226 1; + 239 16; 240 6; 241 404; 242 84; 243 38; + 244 5; 245 1; 255 192; 256 161; 257 44; + 258 13; 259 2; + +Name: Fumaric acid_(2TMS)_MP_RI: +1363_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 29 +Num Peaks: 86 + 70 15; 71 18; 72 35; 73 999; 74 111; + 75 707; 76 49; 77 30; 78 4; 81 9; + 82 23; 83 272; 84 88; 85 42; 86 6; + 87 10; 88 2; 89 11; 90 1; 93 2; + 95 1; 97 7; 98 18; 99 22; 100 4; + 101 5; 102 3; 103 18; 104 3; 105 7; + 111 3; 112 1; 113 26; 114 3; 115 75; + 116 9; 117 21; 118 3; 119 10; 120 1; + 126 13; 127 41; 128 17; 129 8; 130 1; + 131 20; 132 7; 133 115; 134 16; 135 11; + 136 1; 141 3; 142 6; 143 151; 144 19; + 145 8; 146 1; 147 580; 148 86; 149 75; + 150 9; 151 4; 155 66; 156 11; 157 28; + 158 4; 159 6; 170 8; 171 13; 172 2; + 173 6; 174 1; 201 5; 202 1; 215 3; + 216 1; 217 33; 218 8; 219 3; 242 1; + 244 1; 245 584; 246 116; 247 52; 248 7; + 249 1; + +Name: Alanine_(3TMS)_MP_RI: +1366_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 30 +Num Peaks: 79 + 70 4; 72 28; 73 999; 74 88; 76 12; + 77 8; 78 12; 79 2; 86 8; 87 6; + 88 4; 95 1; 98 2; 100 433; 101 46; + 102 16; 103 19; 105 15; 106 2; 109 9; + 110 147; 111 5; 113 4; 114 105; 115 18; + 116 20; 117 17; 119 9; 122 1; 129 4; + 130 21; 131 30; 132 11; 133 101; 134 19; + 135 9; 136 1; 137 3; 138 2; 146 2; + 147 141; 148 20; 149 10; 151 6; 158 9; + 159 2; 160 2; 161 1; 162 3; 163 4; + 166 1; 167 1; 172 9; 173 2; 174 3; + 175 3; 188 306; 189 56; 190 24; 191 12; + 193 4; 200 1; 202 6; 203 1; 207 3; + 209 3; 211 2; 225 25; 226 4; 227 2; + 229 4; 230 1; 262 47; 263 11; 264 6; + 290 5; 291 1; 332 1; 336 2; + +Name: Serine_(3TMS)_MP_RI: +1369_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 31 +Num Peaks: 77 + 70 15; 71 7; 72 28; 73 999; 74 89; + 75 132; 76 9; 77 5; 82 1; 83 1; + 84 5; 85 9; 86 14; 87 7; 88 16; + 89 11; 90 1; 98 3; 99 3; 100 174; + 101 29; 102 13; 103 33; 104 3; 105 4; + 113 2; 114 20; 115 23; 116 53; 117 25; + 118 6; 119 6; 120 1; 128 1; 129 1; + 130 17; 131 21; 132 23; 133 47; 134 8; + 135 5; 142 1; 143 1; 144 5; 145 1; + 146 3; 147 99; 148 17; 149 11; 150 1; + 158 4; 159 9; 163 5; 164 1; 172 5; + 173 1; 174 9; 175 3; 188 45; 189 17; + 190 8; 191 2; 203 6; 204 228; 205 45; + 206 19; 207 2; 216 9; 217 2; 218 137; + 219 27; 220 12; 278 11; 279 3; 280 1; + 306 4; 307 1; + +Name: Threonine_(3TMS)_MP_RI: +1393_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 32 +Num Peaks: 87 + 70 9; 71 7; 72 27; 73 999; 74 94; + 75 133; 76 9; 77 5; 82 1; 83 1; + 84 11; 85 7; 86 22; 87 19; 88 4; + 89 2; 96 1; 97 1; 98 5; 99 3; + 100 83; 101 139; 102 27; 103 18; 104 2; + 105 3; 112 4; 113 2; 114 20; 115 18; + 116 6; 117 176; 118 21; 119 12; 120 1; + 128 47; 129 49; 130 30; 131 32; 132 36; + 133 42; 134 8; 135 4; 142 1; 144 5; + 145 1; 146 4; 147 95; 148 17; 149 12; + 150 1; 156 1; 158 4; 159 9; 160 8; + 161 2; 163 2; 172 3; 174 4; 175 1; + 176 1; 177 3; 186 3; 188 2; 189 1; + 190 1; 191 3; 202 15; 203 19; 204 6; + 205 2; 216 1; 217 1; 218 99; 219 95; + 220 23; 221 11; 222 1; 230 3; 231 1; + 232 1; 291 22; 292 16; 293 6; 294 2; + 320 3; 321 1; + +Name: Thymine_(2TMS)_MP_RI: +1408_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 33 +Num Peaks: 136 + 70 106; 71 33; 72 164; 73 999; 74 93; + 75 109; 76 7; 77 7; 78 4; 79 5; + 80 8; 81 9; 82 18; 83 28; 84 78; + 85 52; 86 76; 87 24; 88 5; 89 7; + 90 1; 91 5; 92 1; 93 10; 94 2; + 95 8; 96 9; 97 10; 98 19; 99 47; + 100 197; 101 25; 102 15; 103 18; 104 3; + 105 15; 106 57; 107 13; 108 2; 109 7; + 110 18; 111 18; 112 28; 113 665; 114 71; + 115 41; 116 9; 117 31; 118 5; 119 6; + 120 108; 121 10; 122 1; 123 11; 124 4; + 125 5; 126 6; 127 27; 128 11; 129 6; + 130 4; 131 103; 132 19; 133 49; 134 7; + 135 3; 137 1; 138 2; 139 22; 140 126; + 141 17; 142 12; 143 4; 144 8; 146 1; + 147 435; 148 63; 149 34; 150 3; 151 1; + 152 1; 153 3; 154 14; 155 5; 157 11; + 158 48; 159 9; 160 5; 167 3; 168 1; + 169 11; 170 6; 171 2; 172 2; 174 6; + 175 1; 180 2; 181 7; 182 14; 183 12; + 184 9; 185 34; 186 6; 187 3; 195 1; + 196 3; 197 14; 198 5; 199 3; 200 1; + 211 2; 212 6; 213 3; 214 1; 225 4; + 226 1; 227 1; 239 35; 240 11; 241 4; + 253 2; 254 2; 255 590; 256 132; 257 54; + 258 8; 259 1; 263 1; 264 1; 265 1; + 266 1; 269 7; 270 162; 271 38; 272 15; + 273 2; + +Name: Glutaric acid_(2TMS)_MP_RI: +1415_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 34 +Num Peaks: 90 + 70 13; 71 13; 72 126; 73 999; 74 114; + 75 867; 76 59; 77 42; 78 2; 79 1; + 81 1; 83 2; 84 3; 85 61; 86 8; + 87 12; 88 24; 89 15; 90 2; 91 1; + 93 1; 95 4; 96 1; 97 129; 98 10; + 99 19; 100 4; 101 50; 102 7; 103 12; + 104 2; 105 5; 109 1; 111 3; 113 9; + 114 1; 115 20; 116 105; 117 49; 118 8; + 119 6; 123 9; 124 1; 127 9; 128 3; + 129 167; 130 60; 131 30; 132 7; 133 53; + 134 7; 135 5; 142 1; 143 11; 144 1; + 145 12; 146 2; 147 760; 148 113; 149 101; + 150 12; 151 4; 158 145; 159 41; 160 9; + 161 2; 162 5; 163 2; 171 5; 173 1; + 186 37; 187 18; 188 3; 189 13; 190 2; + 191 2; 201 1; 203 37; 204 36; 205 8; + 206 2; 217 3; 219 2; 233 39; 234 11; + 235 4; 261 86; 262 18; 263 8; 264 1; + +Name: Methionine_(1TMS)_BP_RI: +1421_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 35 +Num Peaks: 65 + 70 9; 71 8; 72 10; 73 284; 74 74; + 75 359; 76 34; 77 20; 78 1; 83 39; + 84 7; 85 8; 86 13; 87 37; 88 42; + 89 5; 90 3; 91 9; 93 2; 98 2; + 99 2; 100 5; 101 1; 102 14; 103 26; + 104 435; 105 30; 106 20; 107 2; 112 4; + 113 2; 114 11; 115 2; 116 58; 117 6; + 118 4; 119 1; 128 7; 129 6; 130 98; + 131 104; 132 14; 133 5; 140 1; 142 2; + 144 8; 145 3; 146 18; 147 5; 148 1; + 157 1; 158 8; 159 1; 160 7; 161 1; + 172 1; 173 15; 174 1; 178 42; 179 5; + 180 3; 188 4; 221 30; 222 4; 223 2; + +Name: Aspartic acid_(2TMS)_BP_RI: +1431_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 36 +Num Peaks: 78 + 70 69; 71 9; 72 37; 73 999; 74 137; + 75 457; 76 44; 77 27; 78 1; 79 1; + 82 1; 83 4; 84 6; 85 5; 86 12; + 87 9; 88 6; 89 6; 90 1; 91 3; + 93 1; 98 5; 99 8; 100 56; 101 12; + 102 24; 103 11; 104 2; 105 1; 112 1; + 113 1; 114 1; 115 5; 116 134; 117 162; + 118 22; 119 8; 126 1; 128 12; 129 6; + 130 194; 131 31; 132 12; 133 17; 134 3; + 135 2; 142 1; 143 1; 144 29; 145 4; + 146 15; 147 82; 148 14; 149 11; 150 1; + 159 11; 160 256; 161 31; 162 11; 172 4; + 173 1; 174 3; 175 1; 176 1; 187 2; + 190 1; 202 8; 203 1; 220 7; 221 1; + 234 15; 235 3; 236 1; 244 2; 245 20; + 246 4; 247 1; 262 4; + +Name: Alanine_ beta-_(3TMS)_MP_RI: +1432_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 37 +Num Peaks: 89 + 70 13; 71 12; 72 39; 73 999; 74 83; + 75 100; 76 5; 77 3; 83 2; 84 6; + 85 14; 86 274; 87 32; 88 14; 89 2; + 95 3; 97 1; 98 2; 99 35; 100 185; + 101 34; 102 19; 103 14; 104 2; 105 4; + 112 1; 113 11; 114 12; 115 12; 116 3; + 117 15; 118 3; 119 10; 120 1; 129 6; + 130 61; 131 45; 132 14; 133 154; 134 23; + 135 11; 136 1; 142 8; 143 2; 145 1; + 146 19; 147 250; 148 40; 149 22; 150 2; + 157 1; 158 4; 160 6; 161 2; 162 1; + 163 1; 171 1; 172 9; 173 10; 174 319; + 175 58; 176 27; 177 3; 187 1; 188 7; + 189 3; 190 3; 191 1; 200 1; 202 3; + 204 4; 205 1; 216 2; 218 1; 232 14; + 233 2; 248 217; 249 60; 250 30; 251 5; + 252 1; 288 2; 289 1; 290 43; 291 12; + 292 6; 293 1; 304 4; 305 1; + +Name: Isobutanoic acid_ 3-amino-_(3TMS)_MP_RI: +1458_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 38 +Num Peaks: 81 + 70 12; 71 9; 72 26; 73 999; 74 94; + 75 124; 76 8; 77 5; 83 2; 84 7; + 85 11; 86 379; 87 41; 88 15; 89 3; + 95 1; 97 1; 98 2; 99 9; 100 178; + 101 26; 102 19; 103 11; 104 2; 105 3; + 112 4; 113 13; 114 19; 115 11; 116 13; + 117 28; 118 5; 119 11; 120 1; 129 9; + 130 89; 131 43; 132 15; 133 115; 134 18; + 135 9; 142 7; 143 3; 144 4; 145 2; + 146 10; 147 136; 148 23; 149 12; 150 1; + 156 1; 158 4; 159 1; 160 19; 161 4; + 162 1; 172 8; 173 2; 174 583; 175 103; + 176 46; 177 5; 178 1; 186 2; 187 2; + 188 3; 189 1; 190 1; 202 1; 204 2; + 216 1; 218 1; 246 4; 248 115; 249 30; + 250 15; 251 2; 288 1; 304 24; 305 7; + 306 3; + +Name: Malic acid_(3TMS)_MP_RI: +1486_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 39 +Num Peaks: 84 + 70 5; 71 8; 72 29; 73 999; 74 87; + 75 172; 76 9; 77 8; 83 2; 84 2; + 85 5; 86 1; 87 5; 88 1; 89 3; + 99 6; 100 1; 101 58; 102 7; 103 11; + 104 1; 105 4; 113 1; 115 9; 116 8; + 117 33; 118 4; 119 7; 129 6; 131 24; + 132 4; 133 89; 134 12; 135 9; 143 12; + 144 1; 145 3; 147 295; 148 43; 149 32; + 150 3; 151 5; 159 1; 171 12; 172 1; + 173 2; 175 26; 176 4; 177 10; 178 1; + 185 1; 189 29; 190 24; 191 22; 192 4; + 193 1; 203 3; 204 1; 205 1; 207 1; + 217 12; 218 2; 219 1; 221 6; 222 1; + 233 46; 234 9; 235 4; 245 29; 246 6; + 247 4; 263 7; 264 2; 265 9; 266 2; + 267 1; 305 1; 306 2; 307 7; 308 3; + 309 1; 319 2; 335 5; 336 1; + +Name: Erythritol_(4TMS)_MP_RI: +1501_IDENT:A+B +Author: contrib by M. Pietzke +ID: 40 +Num Peaks: 102 + 60 8; 61 14; 62 1; 66 9; 67 2; + 68 1; 69 60; 70 6; 71 6; 72 22; + 73 999; 74 79; 75 109; 76 6; 83 1; + 84 2; 85 5; 86 1; 87 9; 88 6; + 89 35; 90 3; 91 1; 99 6; 100 1; + 101 59; 102 7; 103 218; 104 20; 105 11; + 111 2; 113 5; 115 18; 116 56; 117 181; + 118 18; 119 14; 120 1; 127 1; 129 60; + 130 8; 131 35; 132 5; 133 86; 134 11; + 135 7; 141 3; 142 1; 143 10; 144 1; + 145 3; 147 361; 148 55; 149 34; 150 3; + 151 2; 157 1; 159 2; 161 2; 163 4; + 173 1; 175 7; 176 1; 177 3; 189 67; + 190 12; 191 48; 192 7; 193 3; 203 5; + 204 62; 205 109; 206 21; 207 12; 208 1; + 215 5; 216 1; 217 209; 218 40; 219 17; + 220 2; 221 12; 222 2; 223 1; 230 1; + 231 7; 232 1; 248 1; 277 6; 278 2; + 279 1; 291 1; 293 12; 294 3; 295 1; + 305 3; 306 1; 307 21; 308 5; 309 2; + 320 6; 321 1; + +Name: Putrescine_(3TMS)_BP_RI: +1505_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 41 +Num Peaks: 25 + 86 584; 87 107; 100 395; 102 366; 114 53; + 115 275; 128 144; 130 135; 132 97; 142 527; + 144 36; 146 154; 162 31; 172 40; 174 999; + 175 180; 176 88; 200 10; 201 7; 214 5; + 267 21; 289 26; 290 6; 304 9; 337 3; + +Name: Methionine_(2TMS)_MP_RI: +1515_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 42 +Num Peaks: 108 + 70 15; 71 13; 72 31; 73 999; 74 149; + 75 214; 76 16; 77 17; 80 1; 82 8; + 83 9; 84 16; 85 16; 86 29; 87 17; + 88 12; 89 6; 90 3; 91 13; 92 1; + 93 1; 96 5; 97 4; 98 25; 99 6; + 100 155; 101 28; 102 28; 103 37; 104 7; + 105 48; 106 5; 107 6; 110 2; 111 2; + 112 14; 113 5; 114 56; 115 19; 116 12; + 117 16; 118 6; 119 8; 120 1; 121 2; + 126 4; 127 2; 128 803; 129 101; 130 60; + 131 37; 132 32; 133 41; 134 8; 135 4; + 140 2; 141 2; 142 3; 143 2; 144 15; + 145 3; 146 6; 147 211; 148 34; 149 18; + 150 2; 151 2; 154 1; 157 6; 158 5; + 159 3; 160 27; 161 4; 162 3; 163 1; + 172 3; 173 3; 174 8; 175 2; 176 708; + 177 94; 178 59; 179 7; 180 1; 186 1; + 188 26; 189 4; 190 3; 202 41; 203 17; + 204 6; 205 2; 218 28; 219 53; 220 12; + 221 4; 230 4; 231 1; 233 5; 234 3; + 250 34; 251 8; 252 4; 263 3; 278 2; + 293 29; 294 7; 295 4; + +Name: Aspartic acid_(3TMS)_MP_RI: +1516_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 43 +Num Peaks: 94 + 70 38; 71 6; 72 29; 73 999; 74 133; + 75 169; 76 10; 77 7; 82 2; 83 2; + 84 8; 85 4; 86 10; 87 5; 88 5; + 89 3; 91 1; 98 10; 99 7; 100 290; + 101 34; 102 16; 103 17; 104 2; 105 3; + 112 1; 113 1; 114 5; 115 15; 116 8; + 117 60; 118 8; 119 12; 120 1; 126 1; + 130 21; 131 21; 132 17; 133 51; 134 9; + 135 5; 142 14; 143 5; 144 6; 145 2; + 146 4; 147 153; 148 23; 149 22; 150 3; + 151 1; 158 3; 159 2; 160 2; 161 2; + 163 13; 164 2; 165 1; 171 1; 172 7; + 173 2; 174 12; 175 3; 184 1; 188 35; + 189 9; 190 5; 191 3; 200 1; 202 34; + 203 6; 204 9; 205 3; 206 1; 216 14; + 217 3; 218 52; 219 7; 220 3; 221 2; + 231 1; 232 292; 233 60; 234 26; 235 4; + 244 3; 245 3; 246 2; 292 4; 306 7; + 307 2; 308 1; 334 2; 349 1; + +Name: Pyroglutamic acid_(2TMS)_MP_RI: +1519_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 44 +Num Peaks: 82 + 70 22; 71 11; 72 51; 73 999; 74 91; + 75 186; 76 9; 77 7; 80 4; 81 1; + 82 6; 83 7; 84 29; 85 20; 86 25; + 87 9; 88 2; 89 2; 94 2; 95 1; + 96 3; 97 2; 98 24; 99 8; 100 13; + 101 4; 102 4; 103 7; 104 1; 105 3; + 108 1; 110 5; 111 2; 112 27; 113 8; + 114 15; 115 8; 116 2; 117 10; 118 1; + 119 3; 122 2; 124 1; 126 3; 127 2; + 128 2; 129 3; 131 17; 132 4; 133 31; + 134 4; 135 2; 139 1; 140 26; 141 8; + 142 7; 143 1; 144 1; 147 172; 148 23; + 149 15; 150 1; 154 6; 155 4; 156 813; + 157 105; 158 36; 159 3; 168 2; 170 3; + 174 2; 186 1; 190 1; 214 8; 215 2; + 228 2; 230 50; 231 11; 258 38; 259 8; + 260 3; 273 1; + +Name: Cytosine_(2TMS)_MP_RI: +1521_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 45 +Num Peaks: 136 + 70 163; 71 51; 72 195; 73 999; 74 154; + 75 116; 76 9; 77 6; 78 4; 79 3; + 80 3; 81 7; 82 33; 83 19; 84 79; + 85 35; 86 73; 87 16; 88 8; 89 2; + 90 1; 91 7; 92 2; 93 7; 94 15; + 95 54; 96 20; 97 49; 98 601; 99 93; + 100 338; 101 72; 102 24; 103 10; 104 2; + 105 15; 106 1; 107 1; 108 2; 109 14; + 110 13; 111 13; 112 24; 113 53; 114 43; + 115 18; 116 21; 117 10; 118 3; 119 1; + 120 10; 121 2; 122 2; 123 23; 124 16; + 125 148; 126 25; 127 18; 128 6; 129 3; + 130 74; 131 38; 132 22; 133 9; 134 2; + 135 1; 136 4; 137 2; 138 9; 139 12; + 140 12; 141 9; 142 5; 143 4; 144 2; + 146 62; 147 133; 148 23; 149 10; 150 33; + 151 5; 152 21; 153 5; 154 5; 155 10; + 157 19; 158 9; 159 2; 164 2; 165 1; + 166 8; 167 9; 168 49; 169 8; 170 246; + 171 50; 172 24; 173 5; 174 1; 180 2; + 181 5; 182 35; 183 11; 184 11; 185 2; + 186 1; 194 1; 195 1; 196 1; 197 22; + 198 7; 199 4; 200 1; 208 1; 209 1; + 210 5; 211 2; 212 2; 213 6; 214 1; + 224 16; 225 4; 226 2; 237 1; 238 87; + 239 26; 240 410; 241 87; 242 36; 243 5; + 244 1; 253 2; 254 434; 255 193; 256 60; + 257 14; + +Name: Butanoic acid_ 4-amino-_(3TMS)_MP_RI: +1525_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 46 +Num Peaks: 100 + 70 15; 71 8; 72 33; 73 999; 74 94; + 75 424; 76 16; 77 10; 80 1; 82 3; + 83 5; 84 13; 85 21; 86 331; 87 34; + 88 11; 89 6; 95 1; 96 1; 97 3; + 98 11; 99 22; 100 166; 101 28; 102 18; + 103 13; 104 2; 105 3; 110 2; 111 1; + 112 13; 113 13; 114 22; 115 18; 116 21; + 117 35; 118 6; 119 9; 124 1; 125 1; + 126 3; 127 2; 128 10; 129 12; 130 53; + 131 44; 132 15; 133 71; 134 10; 135 5; + 140 15; 141 2; 142 52; 143 60; 144 17; + 145 6; 146 14; 147 365; 148 53; 149 29; + 150 2; 154 1; 156 20; 157 5; 158 10; + 159 2; 160 2; 161 1; 170 4; 171 1; + 172 31; 173 6; 174 691; 175 114; 176 46; + 177 4; 186 3; 187 1; 188 1; 189 1; + 190 1; 198 1; 200 3; 204 1; 205 1; + 214 11; 215 1; 216 51; 217 10; 218 4; + 219 3; 230 4; 246 17; 247 4; 248 1; + 288 1; 304 82; 305 26; 306 12; 307 2; + +Name: Glutamic acid_(2TMS)_BP_RI: +1532_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 47 +Num Peaks: 75 + 72 55; 73 558; 74 89; 75 816; 76 66; + 77 44; 82 2; 83 10; 84 999; 85 42; + 86 11; 87 20; 88 12; 89 8; 90 2; + 91 6; 93 1; 98 4; 100 8; 101 17; + 102 9; 103 19; 104 2; 105 2; 114 7; + 115 7; 116 30; 117 22; 118 4; 119 2; + 128 4; 129 20; 130 31; 131 21; 132 5; + 133 16; 134 1; 135 1; 140 35; 141 3; + 142 7; 143 2; 144 7; 145 8; 146 13; + 147 50; 148 8; 149 9; 150 1; 156 49; + 157 11; 158 142; 159 21; 160 8; 161 1; + 172 1; 173 12; 174 238; 175 31; 176 10; + 185 1; 186 42; 187 5; 188 1; 201 8; + 202 1; 230 23; 231 4; 232 2; 248 7; + 249 1; 258 3; 276 16; 277 3; 278 1; + +Name: Phenylalanine_(1TMS)_BP_RI: +1549_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 48 +Num Peaks: 50 + 74 130; 75 482; 76 54; 77 169; 78 32; + 79 3; 80 4; 86 27; 87 45; 88 10; + 89 42; 90 19; 91 419; 92 58; 93 50; + 94 4; 95 1; 102 29; 103 166; 104 30; + 105 4; 117 16; 118 69; 119 46; 120 999; + 121 92; 122 3; 130 230; 131 48; 132 10; + 135 1; 146 392; 147 33; 148 15; 149 2; + 160 2; 161 2; 162 1; 163 1; 176 11; + 177 12; 178 2; 194 10; 195 2; 204 31; + 205 8; 206 2; 222 19; 223 3; 237 1; + +Name: Creatinine_(3TMS)_MP_RI: +1549_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 49 +Num Peaks: 97 + 70 23; 71 20; 72 39; 73 999; 74 85; + 75 45; 76 2; 77 1; 78 4; 83 4; + 84 17; 85 12; 86 16; 87 8; 88 2; + 97 1; 98 6; 99 36; 100 261; 101 31; + 102 13; 103 4; 105 1; 111 4; 112 4; + 113 14; 114 51; 115 641; 116 73; 117 32; + 118 3; 119 1; 125 2; 126 5; 127 3; + 128 15; 129 5; 130 24; 131 25; 132 7; + 133 6; 134 1; 139 2; 140 1; 141 8; + 142 11; 143 243; 144 31; 145 10; 146 3; + 147 39; 148 6; 149 3; 155 6; 156 2; + 157 11; 158 12; 159 2; 160 1; 168 1; + 170 1; 171 90; 172 20; 173 8; 174 1; + 183 1; 185 1; 186 1; 187 18; 188 6; + 189 2; 199 4; 200 2; 201 4; 202 1; + 204 2; 213 1; 214 1; 215 7; 216 2; + 226 5; 227 1; 240 1; 241 11; 242 2; + 243 1; 245 2; 256 2; 257 1; 314 24; + 315 7; 316 3; 328 1; 329 36; 330 13; + 331 6; 332 1; + +Name: Cysteine_(3TMS)_MP_RI: +1552_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 50 +Num Peaks: 80 + 70 20; 72 24; 73 999; 74 89; 75 123; + 76 11; 77 12; 78 1; 79 1; 82 1; + 83 1; 84 4; 86 13; 87 4; 88 1; + 89 3; 90 6; 91 17; 92 2; 93 2; + 98 4; 99 1; 100 170; 101 22; 102 11; + 103 12; 104 2; 105 6; 106 3; 113 1; + 114 7; 115 21; 116 42; 117 11; 118 5; + 119 8; 120 1; 128 1; 129 2; 130 14; 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207 2; 214 1; + 215 4; 216 3; 217 25; 218 5; 219 2; + 232 1; 244 4; 258 1; 262 1; 277 1; + 289 1; 307 10; 308 2; 309 1; + +Name: Ribose_ 2-deoxy-_(1MEOX)(3TMS)_MP_RI: +1570_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 52 +Num Peaks: 112 + 70 109; 71 11; 73 999; 74 76; 78 1; + 80 5; 81 1; 82 43; 83 3; 84 4; + 86 15; 87 8; 88 4; 89 88; 90 7; + 91 4; 94 1; 96 15; 97 2; 98 7; + 99 8; 100 10; 101 65; 102 10; 103 217; + 104 21; 105 162; 106 15; 107 6; 110 39; + 111 5; 112 5; 113 5; 114 3; 115 9; + 116 36; 117 110; 118 12; 119 14; 120 1; + 127 5; 128 9; 131 17; 132 3; 133 89; + 134 11; 135 7; 140 4; 141 1; 142 8; + 143 14; 144 11; 145 4; 146 1; 147 190; + 148 27; 149 13; 152 1; 154 1; 155 4; + 156 2; 158 7; 160 1; 163 13; 164 1; + 165 1; 168 12; 169 2; 170 2; 172 31; + 173 36; 174 33; 175 10; 176 2; 177 5; + 186 6; 187 1; 188 1; 189 14; 190 3; + 191 11; 192 1; 200 5; 201 1; 204 12; + 205 43; 206 9; 207 4; 214 1; 215 7; + 216 4; 217 66; 218 13; 219 6; 228 1; + 242 3; 243 2; 244 2; 245 2; 246 1; + 258 3; 259 1; 262 1; 274 4; 275 1; + 276 10; 277 5; 278 2; 289 2; 307 25; + 308 8; 309 3; + +Name: Serine_(4TMS)_BP_RI: +1571_IDENT:C+D +Author: MauiSILVIAPHJLK +ID: 53 +Num Peaks: 53 + 72 11; 73 999; 74 53; 75 12; 84 19; + 85 2; 86 22; 87 15; 100 178; 102 15; + 114 685; 115 91; 116 36; 117 41; 119 3; + 120 1; 130 11; 131 34; 132 9; 133 31; + 143 17; 144 8; 146 13; 147 166; 148 41; + 149 10; 158 2; 170 2; 172 55; 173 7; + 174 8; 188 43; 189 16; 190 6; 191 64; + 192 9; 204 7; 218 1; 221 2; 260 9; + 261 1; 275 2; 276 69; 277 15; 278 8; + 290 68; 291 18; 292 8; 350 8; 351 2; + 352 1; 378 7; 379 3; + +Name: Glutaric acid_ 2-hydroxy-_(3TMS)_MP_RI: +1573_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 54 +Num Peaks: 95 + 71 9; 72 66; 73 999; 74 108; 75 309; + 76 21; 77 11; 83 1; 84 3; 85 186; + 86 10; 87 12; 88 11; 94 6; 95 15; + 97 2; 98 1; 99 15; 100 2; 101 30; + 102 9; 104 1; 111 1; 113 7; 114 2; + 115 35; 116 51; 117 21; 118 4; 119 9; + 120 1; 121 1; 129 650; 130 83; 131 74; + 132 9; 133 106; 134 15; 135 12; 136 1; + 141 1; 143 2; 145 1; 147 346; 148 57; + 149 121; 150 17; 151 8; 156 3; 157 164; + 158 21; 159 28; 160 3; 161 3; 162 1; + 163 13; 164 2; 165 1; 169 4; 175 2; + 177 1; 185 3; 187 2; 189 4; 190 2; + 191 2; 203 119; 204 36; 205 14; 206 3; + 207 2; 215 1; 218 7; 219 3; 220 2; + 221 7; 222 2; 223 1; 231 46; 232 10; + 233 7; 234 1; 246 6; 247 172; 248 37; + 249 16; 250 2; 259 3; 261 2; 321 7; + 322 3; 323 1; 349 26; 350 8; 351 4; + +Name: Glutaric acid_ 2-oxo-_(1MEOX)(2TMS)_MP_RI: +1577_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 55 +Num Peaks: 99 + 70 18; 72 40; 73 999; 74 125; 75 631; + 76 31; 77 21; 78 1; 79 1; 80 7; + 81 4; 82 11; 84 42; 85 10; 86 12; + 87 4; 88 3; 89 136; 90 12; 91 11; + 92 1; 93 1; 96 1; 98 6; 99 4; + 100 8; 101 4; 102 4; 103 6; 105 5; + 111 4; 112 52; 113 6; 114 1; 115 11; + 117 7; 118 1; 119 3; 125 3; 126 27; + 127 3; 128 8; 129 14; 130 1; 131 9; + 132 3; 133 29; 134 4; 135 2; 138 1; + 139 1; 142 3; 143 2; 144 1; 145 2; + 147 223; 148 33; 149 20; 150 2; 153 1; + 154 19; 155 4; 156 97; 157 13; 158 2; + 159 1; 163 3; 170 36; 171 7; 172 9; + 173 5; 174 2; 182 4; 183 3; 186 33; + 187 5; 188 1; 198 112; 199 16; 200 3; + 201 7; 202 22; 203 4; 214 1; 229 21; + 230 3; 231 1; 244 9; 245 2; 246 1; + 272 1; 273 1; 288 21; 289 6; 290 2; + 304 16; 305 3; 306 1; 319 1; + +Name: Proline [+CO2]_(2TMS)_BP_RI: +1583_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 56 +Num Peaks: 35 + 70 11; 72 109; 73 999; 74 91; 75 235; + 83 12; 84 16; 85 55; 86 6; 96 3; + 99 12; 109 3; 112 1; 113 5; 117 24; + 119 1; 126 8; 127 12; 128 1; 133 14; + 142 329; 143 51; 144 12; 147 125; 148 16; + 170 9; 171 2; 186 210; 187 29; 188 8; + 216 54; 217 13; 244 2; 288 16; 289 1; + +Name: Homocysteine_(2TMS)_MP_RI: +1583_IDENT:A+C +Author: contrib by M. Pietzke +ID: 57 +Num Peaks: 109 + 60 31; 61 73; 62 8; 63 9; 65 1; + 66 10; 67 2; 68 2; 70 15; 71 10; + 72 31; 73 999; 74 125; 75 401; 76 41; + 77 78; 78 7; 79 8; 80 1; 82 2; + 83 217; 84 17; 85 6; 86 11; 87 39; + 88 16; 89 20; 90 35; 91 50; 92 9; + 93 7; 94 1; 96 1; 97 1; 98 7; + 99 9; 100 60; 101 10; 102 15; 103 21; + 104 6; 105 9; 106 4; 107 1; 111 4; + 112 12; 113 9; 114 18; 115 9; 116 20; + 117 16; 118 6; 119 324; 120 35; 121 29; + 122 2; 124 1; 126 20; 127 3; 128 23; + 129 7; 130 39; 131 33; 132 11; 133 19; + 134 4; 135 5; 140 1; 141 1; 142 1; + 144 17; 145 3; 146 39; 147 133; 148 26; + 149 18; 150 1; 151 1; 156 1; 157 8; + 158 8; 159 1; 160 3; 161 3; 162 318; + 163 42; 164 29; 165 4; 172 30; 173 108; + 174 32; 175 7; 176 2; 188 3; 189 53; + 190 8; 191 5; 193 1; 223 2; 232 7; + 233 1; 234 1; 236 14; 237 3; 238 1; + 264 1; 279 39; 280 8; 281 5; + +Name: Hypotaurine_(3TMS)_MP_RI: +1597_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 58 +Num Peaks: 85 + 70 19; 71 9; 72 31; 73 999; 74 94; + 75 136; 76 8; 77 9; 83 1; 84 5; + 85 8; 86 78; 87 11; 88 5; 89 2; + 90 1; 91 3; 92 1; 93 1; 98 5; + 99 6; 100 512; 101 54; 102 26; 103 2; + 104 2; 105 3; 106 1; 108 1; 113 11; + 114 77; 115 18; 116 25; 117 12; 118 3; + 119 7; 120 1; 121 1; 122 13; 123 1; + 124 1; 129 4; 130 95; 131 27; 132 15; + 133 48; 134 7; 135 8; 136 1; 137 9; + 138 1; 142 1; 144 1; 145 1; 146 11; + 147 115; 148 20; 149 13; 150 1; 151 1; + 156 1; 158 3; 160 3; 172 45; 173 8; + 174 64; 175 11; 176 19; 177 3; 178 1; + 187 5; 188 302; 189 55; 190 25; 191 3; + 194 4; 204 1; 209 3; 220 1; 222 2; + 248 7; 249 1; 310 8; 311 2; 312 1; + +Name: Phosphoenolpyruvic acid_(3TMS)_MP_RI: +1597_IDENT:A+D +Author: MauiSILVIAPHJLK +ID: 59 +Num Peaks: 186 + 70 107; 71 70; 72 268; 75 999; 76 46; + 77 125; 79 15; 80 9; 81 8; 82 18; + 83 93; 84 54; 85 48; 86 9; 87 50; + 88 21; 89 79; 90 16; 91 28; 96 5; + 98 32; 99 13; 101 71; 103 153; 104 36; + 105 60; 106 23; 107 61; 108 6; 109 22; + 115 127; 116 60; 117 130; 118 9; 119 69; + 120 9; 121 85; 122 11; 123 35; 124 3; + 125 4; 127 5; 129 17; 130 24; 131 70; + 132 4; 133 599; 134 87; 135 328; 136 42; + 137 156; 138 14; 139 14; 140 8; 143 14; + 144 24; 145 9; 147 976; 148 165; 149 46; + 150 9; 151 57; 152 7; 153 10; 155 7; + 157 4; 158 5; 161 15; 162 1; 163 10; + 165 24; 167 35; 168 3; 170 3; 171 4; + 172 3; 173 2; 175 2; 177 4; 178 2; + 180 5; 181 131; 182 21; 183 42; 184 6; + 185 4; 186 2; 187 4; 189 88; 191 60; + 192 8; 193 57; 194 11; 195 115; 196 23; + 197 35; 198 8; 199 7; 201 6; 204 3; + 205 6; 207 72; 208 14; 209 27; 210 65; + 211 754; 212 130; 213 94; 214 27; 217 459; + 218 99; 219 44; 220 6; 221 8; 222 3; + 223 11; 224 3; 225 189; 226 35; 227 190; + 228 32; 229 19; 237 5; 238 25; 242 8; + 243 108; 244 21; 245 11; 246 1; 247 7; + 249 1; 252 2; 253 8; 255 7; 266 18; + 267 13; 268 6; 269 13; 270 3; 271 3; + 276 1; 279 1; 281 15; 282 6; 283 8; + 284 12; 285 30; 286 7; 287 2; 288 1; + 290 5; 291 1; 292 1; 294 6; 295 5; + 296 2; 297 3; 298 13; 299 254; 300 76; + 301 40; 302 8; 303 2; 304 1; 307 1; + 309 2; 310 2; 314 9; 315 18; 316 6; + 317 4; 319 1; 325 2; 326 2; 329 2; + 347 1; 368 15; 369 358; 370 114; 371 56; + 372 12; 373 3; 383 1; 384 22; 385 8; + 386 4; + +Name: Asparagine_(2TMS)_BP_RI: +1599_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 60 +Num Peaks: 73 + 70 81; 71 17; 72 92; 73 999; 74 202; + 75 955; 76 87; 77 58; 78 3; 83 1; + 84 12; 85 10; 86 23; 87 16; 88 5; + 90 9; 91 6; 93 2; 97 2; 98 4; + 99 8; 100 106; 101 3; 102 16; 103 13; + 105 2; 112 4; 114 21; 115 14; 116 210; + 117 33; 118 27; 119 4; 125 5; 127 4; + 128 40; 129 20; 130 107; 131 59; 132 20; + 133 27; 134 8; 141 9; 142 9; 143 47; + 144 14; 145 5; 146 7; 147 95; 148 11; + 149 15; 153 1; 154 5; 157 3; 158 7; + 159 246; 160 30; 161 12; 171 1; 172 3; + 186 11; 190 2; 202 4; 215 3; 216 1; + 220 2; 233 4; 239 6; 244 9; 245 2; + 261 3; 276 1; 342 1; + +Name: Glutamic acid_(3TMS)_MP_RI: +1618_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 61 +Num Peaks: 131 + 70 7; 71 6; 72 36; 73 999; 74 111; + 75 176; 76 21; 77 10; 80 1; 82 7; + 83 7; 84 332; 85 24; 86 17; 87 9; + 88 5; 89 4; 90 1; 95 4; 96 2; + 97 3; 98 15; 99 10; 100 110; 101 24; + 102 12; 103 21; 104 2; 105 5; 110 2; + 111 1; 112 17; 113 16; 114 27; 115 25; + 116 11; 117 19; 118 4; 119 6; 120 1; + 121 1; 126 3; 127 1; 128 416; 129 73; + 130 36; 131 35; 132 24; 133 71; 134 13; + 135 8; 136 1; 140 40; 141 6; 142 5; + 143 4; 144 4; 145 2; 146 3; 147 312; + 148 46; 149 66; 150 10; 151 4; 154 3; + 155 3; 156 200; 157 36; 158 44; 159 9; + 160 4; 161 2; 162 1; 163 3; 168 2; + 170 1; 172 5; 173 2; 174 5; 175 1; + 176 2; 177 2; 184 1; 186 2; 188 3; + 189 4; 190 2; 191 1; 198 1; 200 1; + 202 8; 203 6; 204 21; 205 6; 206 2; + 214 8; 215 3; 216 5; 217 1; 218 20; + 219 6; 220 2; 221 9; 222 2; 223 1; + 229 1; 230 72; 231 18; 232 9; 233 1; + 244 1; 245 6; 246 473; 247 102; 248 43; + 249 6; 250 1; 258 11; 259 3; 260 2; + 273 1; 274 5; 275 1; 320 4; 321 1; + 348 19; 349 6; 350 3; 363 7; 364 2; + 365 1; + +Name: Phenylalanine_(2TMS)_MP_RI: +1625_IDENT:B+C +Author: MauiSILVIAPHJLK +ID: 62 +Num Peaks: 84 + 70 8; 71 5; 72 21; 73 999; 74 82; + 75 113; 76 8; 77 16; 78 5; 79 2; + 80 1; 82 1; 83 1; 84 7; 85 3; + 86 17; 87 5; 88 2; 89 11; 90 5; + 91 153; 92 20; 93 3; 98 1; 99 1; + 100 169; 101 22; 102 12; 103 22; 104 4; + 105 6; 107 2; 115 8; 116 3; 117 13; + 118 7; 119 7; 120 4; 121 7; 122 1; + 128 1; 129 1; 130 29; 131 20; 132 25; + 133 26; 134 5; 135 6; 144 2; 145 3; + 146 6; 147 105; 148 17; 149 9; 150 1; + 158 2; 159 3; 160 13; 161 3; 162 4; + 163 6; 164 1; 174 3; 175 1; 176 6; + 177 8; 178 1; 190 2; 191 3; 192 186; + 193 29; 194 7; 195 1; 203 5; 204 7; + 205 1; 218 242; 219 43; 220 18; 221 2; + 266 13; 267 5; 268 1; 294 2; + +Name: Cytosine_(3TMS)_BP_RI: +1625_IDENT:A+B +Author: MauiSILVIAPHJLK +ID: 63 +Num Peaks: 57 + 70 33; 71 17; 72 41; 73 999; 74 78; + 75 275; 82 8; 85 14; 91 19; 97 7; + 98 11; 99 17; 100 85; 101 12; 103 9; + 109 4; 113 15; 114 9; 116 47; 127 5; + 129 17; 130 9; 131 27; 132 14; 133 21; + 134 7; 144 6; 147 89; 154 4; 155 4; + 156 33; 160 2; 170 25; 171 4; 172 3; + 174 5; 191 4; 192 27; 193 4; 197 47; + 198 5; 204 1; 217 6; 218 36; 219 6; + 224 11; 225 1; 238 7; 240 1; 263 4; + 312 47; 313 13; 314 5; 326 36; 327 21; + 328 6; 329 2; + +Name: Xylose_(1MEOX)(4TMS)_BP_RI: +1640_IDENT:A+C +Author: MauiSILVIAPHJLK +ID: 64 +Num Peaks: 99 + 70 10; 71 7; 72 27; 73 999; 74 84; + 75 100; 76 3; 77 6; 80 1; 82 3; + 84 4; 85 5; 86 4; 87 7; 88 5; + 89 82; 90 5; 91 1; 98 1; 99 5; + 100 21; 101 28; 102 11; 103 453; 104 35; + 105 23; 106 1; 111 2; 112 1; 113 4; + 114 5; 115 8; 116 7; 117 55; 118 5; + 119 9; 126 2; 127 1; 128 1; 129 52; + 130 10; 131 27; 132 3; 133 62; 134 8; + 135 2; 140 3; 143 8; 144 2; 145 4; + 146 1; 147 159; 148 20; 149 12; 150 1; + 157 4; 158 2; 159 2; 160 33; 161 6; + 162 1; 163 7; 164 1; 168 1; 172 2; + 174 3; 175 4; 177 2; 189 42; 190 8; + 191 12; 192 1; 193 1; 201 1; 203 1; + 204 13; 205 16; 206 1; 207 1; 214 1; + 217 149; 218 26; 219 12; 220 2; 221 3; + 231 2; 232 1; 233 9; 234 2; 235 1; + 247 1; 256 1; 262 2; 277 10; 278 3; + 291 1; 307 40; 308 11; 309 4; 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Pietzke +ID: 66 +Num Peaks: 121 + 60 22; 61 21; 62 3; 63 3; 66 7; + 67 1; 68 1; 70 12; 71 6; 72 25; + 73 999; 74 91; 75 147; 76 13; 77 37; + 78 2; 79 1; 82 3; 83 9; 84 7; + 85 8; 86 9; 87 7; 88 3; 89 5; + 90 8; 91 23; 92 3; 93 3; 96 1; + 98 11; 99 4; 100 107; 101 23; 102 15; + 103 14; 104 1; 105 4; 106 1; 110 1; + 112 11; 113 3; 114 35; 115 16; 116 4; + 117 14; 118 8; 119 119; 120 11; 121 11; + 126 7; 127 3; 128 424; 129 63; 130 36; + 131 19; 132 18; 133 32; 134 6; 135 4; + 142 1; 144 4; 145 1; 146 8; 147 112; + 148 22; 149 16; 150 2; 151 1; 156 1; + 157 1; 158 2; 159 2; 160 4; 161 3; + 162 12; 163 6; 164 2; 165 1; 172 9; + 173 6; 174 6; 175 2; 186 1; 188 4; + 189 3; 190 1; 191 1; 200 2; 202 28; + 203 8; 204 3; 205 1; 216 1; 218 26; + 219 44; 220 10; 221 4; 230 7; 231 2; + 232 8; 233 1; 234 233; 235 50; 236 32; + 237 5; 238 1; 245 5; 246 7; 247 1; + 248 1; 261 11; 262 2; 263 1; 308 11; + 309 3; 310 1; 336 1; 351 14; 352 4; + 353 2; + +Name: Asparagine_(3TMS)_MP_RI: +1666_IDENT:B+D +Author: MauiSILVIAPHJLK +ID: 67 +Num Peaks: 108 + 70 27; 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