LC-QTOF-MS

Athens_Univ/AU581049.txt

@@ -0,0 +1,51 @@
+ACCESSION: AU581049
+RECORD_TITLE: Bisphenol A diglycidyl ether; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+NH4]+
+DATE: 2019.11.22
+AUTHORS: Varvara Nikolopoulou, Nikolaos S. Thomaidis, University of Athens
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5810
+CH$NAME: Bisphenol A diglycidyl ether
+CH$NAME: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C21H24O4
+CH$EXACT_MASS: 340.1675
+CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
+CH$IUPAC: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
+CH$LINK: CAS 1675-54-3
+CH$LINK: CHEBI 34578
+CH$LINK: KEGG C14348
+CH$LINK: PUBCHEM CID:2286
+CH$LINK: INCHIKEY LCFVJGUPQDGYKZ-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2199
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.830 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
+MS$FOCUSED_ION: BASE_PEAK 358.2023
+MS$FOCUSED_ION: PRECURSOR_M/Z 358.2024
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.13.0
+PK$SPLASH: splash10-0a4i-0209000000-c2618260506ea1c4d921
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  161.0948 C11H13O+ 1 161.0961 -8.05
+  191.1059 C12H15O2+ 1 191.1067 -3.81
+  358.2018 C21H28NO4+ 1 358.2013 1.48
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  161.0948 27360 22
+  191.1059 325704 268
+  358.2018 1213132 999
+//

Athens_Univ/AU581050.txt

@@ -0,0 +1,61 @@
+ACCESSION: AU581050
+RECORD_TITLE: Bisphenol A diglycidyl ether; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+NH4]+
+DATE: 2019.11.22
+AUTHORS: Varvara Nikolopoulou, Nikolaos S. Thomaidis, University of Athens
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5810
+CH$NAME: Bisphenol A diglycidyl ether
+CH$NAME: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C21H24O4
+CH$EXACT_MASS: 340.1675
+CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
+CH$IUPAC: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
+CH$LINK: CAS 1675-54-3
+CH$LINK: CHEBI 34578
+CH$LINK: KEGG C14348
+CH$LINK: PUBCHEM CID:2286
+CH$LINK: INCHIKEY LCFVJGUPQDGYKZ-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2199
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.822 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
+MS$FOCUSED_ION: BASE_PEAK 358.2013
+MS$FOCUSED_ION: PRECURSOR_M/Z 358.2024
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.13.0
+PK$SPLASH: splash10-0006-0900000000-8479b408675d3a71eb15
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  135.079 C9H11O+ 1 135.0804 -10.6
+  161.0947 C11H13O+ 1 161.0961 -8.71
+  173.0947 C12H13O+ 1 173.0961 -8.09
+  191.1056 C12H15O2+ 1 191.1067 -5.49
+  193.1114 C11H15NO2+ 1 193.1097 8.7
+  281.1525 C19H21O2+ 1 281.1536 -3.86
+  282.1562 C19H22O2+ 1 282.1614 -18.49
+  358.2008 C21H28NO4+ 1 358.2013 -1.43
+PK$NUM_PEAK: 8
+PK$PEAK: m/z int. rel.int.
+  135.079 26460 43
+  161.0947 102152 167
+  173.0947 5676 9
+  191.1056 608372 999
+  193.1114 5776 9
+  281.1525 12884 21
+  282.1562 3072 5
+  358.2008 11512 18
+//

Athens_Univ/AU581051.txt

@@ -0,0 +1,63 @@
+ACCESSION: AU581051
+RECORD_TITLE: Bisphenol A diglycidyl ether; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+NH4]+
+DATE: 2019.11.22
+AUTHORS: Varvara Nikolopoulou, Nikolaos S. Thomaidis, University of Athens
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5810
+CH$NAME: Bisphenol A diglycidyl ether
+CH$NAME: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C21H24O4
+CH$EXACT_MASS: 340.1675
+CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
+CH$IUPAC: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
+CH$LINK: CAS 1675-54-3
+CH$LINK: CHEBI 34578
+CH$LINK: KEGG C14348
+CH$LINK: PUBCHEM CID:2286
+CH$LINK: INCHIKEY LCFVJGUPQDGYKZ-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2199
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.822 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
+MS$FOCUSED_ION: BASE_PEAK 358.2016
+MS$FOCUSED_ION: PRECURSOR_M/Z 358.2024
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.13.0
+PK$SPLASH: splash10-0006-0900000000-7b0d789f0c537777932e
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  133.0635 C9H9O+ 1 133.0648 -9.9
+  135.0798 C9H11O+ 1 135.0804 -4.88
+  147.0431 C9H7O2+ 1 147.0441 -6.18
+  147.0789 C10H11O+ 1 147.0804 -10.53
+  161.095 C11H13O+ 1 161.0961 -6.78
+  173.0952 C12H13O+ 1 173.0961 -5.44
+  191.1062 C12H15O2+ 1 191.1067 -2.2
+  193.1113 C11H15NO2+ 1 193.1097 8.01
+  281.1542 C19H21O2+ 1 281.1536 1.97
+PK$NUM_PEAK: 9
+PK$PEAK: m/z int. rel.int.
+  133.0635 3080 10
+  135.0798 81528 275
+  147.0431 2136 7
+  147.0789 2792 9
+  161.095 78384 264
+  173.0952 2584 8
+  191.1062 296148 999
+  193.1113 2456 8
+  281.1542 3600 12
+//

Athens_Univ/AU581052.txt

@@ -0,0 +1,113 @@
+ACCESSION: AU581052
+RECORD_TITLE: Bisphenol A diglycidyl ether; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+NH4]+
+DATE: 2019.11.22
+AUTHORS: Varvara Nikolopoulou, Nikolaos S. Thomaidis, University of Athens
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5810
+CH$NAME: Bisphenol A diglycidyl ether
+CH$NAME: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C21H24O4
+CH$EXACT_MASS: 340.1675
+CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
+CH$IUPAC: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
+CH$LINK: CAS 1675-54-3
+CH$LINK: CHEBI 34578
+CH$LINK: KEGG C14348
+CH$LINK: PUBCHEM CID:2286
+CH$LINK: INCHIKEY LCFVJGUPQDGYKZ-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 2199
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.814 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
+MS$FOCUSED_ION: BASE_PEAK 358.2008
+MS$FOCUSED_ION: PRECURSOR_M/Z 358.2024
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.13.0
+PK$SPLASH: splash10-000l-0900000000-76e10f9b8a6ca8681675
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  115.0542 C9H7+ 1 115.0542 -0.67
+  117.069 C9H9+ 1 117.0699 -7.19
+  118.0765 C9H10+ 1 118.0777 -10.01
+  119.048 C8H7O+ 1 119.0491 -9.48
+  119.0852 C9H11+ 1 119.0855 -2.41
+  121.0283 C7H5O2+ 1 121.0284 -1.22
+  121.0635 C8H9O+ 1 121.0648 -11.01
+  128.0612 C10H8+ 1 128.0621 -6.36
+  129.069 C10H9+ 1 129.0699 -6.84
+  131.049 C9H7O+ 1 131.0491 -1.37
+  131.0833 C10H11+ 1 131.0855 -17.35
+  133.0636 C9H9O+ 1 133.0648 -8.9
+  133.0999 C10H13+ 1 133.1012 -9.82
+  135.0796 C9H11O+ 1 135.0804 -6.05
+  137.0869 C8H11NO+ 1 137.0835 24.49
+  143.084 C11H11+ 1 143.0855 -10.89
+  145.063 C10H9O+ 1 145.0648 -12.03
+  146.0702 C10H10O+ 1 146.0726 -16.88
+  147.042 C9H7O2+ 1 147.0441 -14.01
+  147.0789 C10H11O+ 1 147.0804 -10.22
+  158.072 C11H10O+ 1 158.0726 -3.97
+  161.0949 C11H13O+ 1 161.0961 -7.14
+  173.0938 C12H13O+ 1 173.0961 -13.16
+  177.0523 C10H9O3+ 1 177.0546 -12.89
+  191.1058 C12H15O2+ 1 191.1067 -4.54
+  193.1116 C11H15NO2+ 1 193.1097 9.92
+  222.1034 C16H14O+ 1 222.1039 -2.35
+  223.1116 C16H15O+ 1 223.1117 -0.54
+  226.0992 C15H14O2+ 1 226.0988 1.64
+  239.1058 C16H15O2+ 1 239.1067 -3.48
+  252.1137 C17H16O2+ 1 252.1145 -3.24
+  254.0935 C16H14O3+ 2 254.0937 -1
+  284.1034 C17H16O4+ 2 284.1043 -3.27
+  285.107 C17H17O4+ 1 285.1121 -17.88
+PK$NUM_PEAK: 34
+PK$PEAK: m/z int. rel.int.
+  115.0542 2124 23
+  117.069 1464 16
+  118.0765 908 9
+  119.048 604 6
+  119.0852 1100 12
+  121.0283 472 5
+  121.0635 844 9
+  128.0612 896 9
+  129.069 572 6
+  131.049 496 5
+  131.0833 760 8
+  133.0636 5620 61
+  133.0999 2016 22
+  135.0796 91048 999
+  137.0869 480 5
+  143.084 504 5
+  145.063 1640 17
+  146.0702 796 8
+  147.042 1144 12
+  147.0789 2632 28
+  158.072 456 5
+  161.0949 39124 429
+  173.0938 896 9
+  177.0523 632 6
+  191.1058 81768 897
+  193.1116 908 9
+  222.1034 2376 26
+  223.1116 568 6
+  226.0992 576 6
+  239.1058 720 7
+  252.1137 2568 28
+  254.0935 1952 21
+  284.1034 1236 13
+  285.107 528 5
+//