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added from Marchantia polymorpha identified compounds #78

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Jun 20, 2019
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384 changes: 384 additions & 0 deletions IPB_Halle/PB010101.txt
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ACCESSION: PB010101
RECORD_TITLE: Marchantin G 1; LC-ESI-QTOF; MS2; CE: 31.6361675; [M+H]+
DATE: 2019.06.20
AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
COMMENT: CONFIDENCE Predicted
CH$NAME: Marchantin G 1
CH$NAME: Marchantin G
CH$NAME: 4,5,17-trihydroxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaen-8-one
CH$COMPOUND_CLASS: Lignane
CH$FORMULA: C28H22O6
CH$EXACT_MASS: 454.142
CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5
CH$IUPAC: InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2
CH$LINK: PUBCHEM 5319275
CH$LINK: INCHIKEY CUIZSIJMLPQKRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4477611
SP$SAMPLE: Marchantia polymorpha
AC$INSTRUMENT: Bruker MicrOTOF-Q
AC$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: CAPILLARY_TEMPERATURE 190 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 31.6361675
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID
AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp
AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP
AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP
AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP
AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs
AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column
AC$CHROMATOGRAPHY: RETENTION_TIME 7.067 min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min
AC$CHROMATOGRAPHY: SOLVENT A:water(0.1%HCOOH)/ B:acetonitril(0.1%HCOOH)
MS$FOCUSED_ION: BASE_PEAK 455.1489
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-002r-0294500000-37ae2908c4f2de565b51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.04 C7H7O2+ 1 123.0441 -32.96
129.07 C10H9+ 2 129.0699 0.96
135.06 C5H11O4+ 1 135.0652 -38.39
137.02 C7H5O3+ 1 137.0233 -24.23
138.02 C3H6O6+ 1 138.0159 29.78
139.04 C7H7O3+ 1 139.039 7.4
155.08 C12H11+ 1 155.0855 -35.64
165.07 C13H9+ 2 165.0699 0.75
166.08 C13H10+ 2 166.0777 13.84
167.09 C6H15O5+ 2 167.0914 -8.38
169.06 C12H9O+ 1 169.0648 -28.34
178.08 C14H10+ 2 178.0777 12.91
181.06 C13H9O+ 3 181.0648 -26.46
182.07 C13H10O+ 2 182.0726 -14.37
183.08 C13H11O+ 2 183.0804 -2.41
184.09 C13H12O+ 2 184.0883 9.42
184.14 C11H20O2+ 2 184.1458 -31.4
185.05 C8H9O5+ 2 185.0444 29.99
189.05 C11H9O3+ 2 189.0546 -24.44
190.06 C11H10O3+ 1 190.0624 -12.87
190.16 C10H22O3+ 1 190.1563 19.22
193.06 C14H9O+ 3 193.0648 -24.82
194.07 C14H10O+ 2 194.0726 -13.48
195.08 C14H11O+ 2 195.0804 -2.26
196.14 C12H20O2+ 2 196.1458 -29.47
197.06 C13H9O2+ 1 197.0597 1.49
198.06 C13H10O2+ 2 198.0675 -38.02
199.07 C13H11O2+ 2 199.0754 -26.9
200.08 C13H12O2+ 1 200.0832 -15.9
201.06 C12H9O3+ 2 201.0546 26.76
202.08 C16H10+ 2 202.0777 11.37
203.08 C16H11+ 3 203.0855 -27.21
204.09 C16H12+ 3 204.0934 -16.42
207.08 C15H11O+ 2 207.0804 -2.13
208.09 C15H12O+ 2 208.0883 8.33
209.06 C14H9O2+ 1 209.0597 1.41
210.07 C14H10O2+ 1 210.0675 11.75
211.07 C14H11O2+ 2 211.0754 -25.37
212.08 C14H12O2+ 2 212.0832 -15
213.06 C13H9O3+ 2 213.0546 25.25
214.07 C13H10O3+ 2 214.0624 35.29
215.07 C13H11O3+ 1 215.0703 -1.26
216.08 C13H12O3+ 1 216.0781 8.81
218.08 C9H14O6+ 2 218.0785 6.93
221.06 C15H9O2+ 1 221.0597 1.33
222.06 C15H10O2+ 2 222.0675 -33.91
223.08 C15H11O2+ 1 223.0754 20.82
224.08 C15H12O2+ 2 224.0832 -14.2
225.05 C14H9O3+ 2 225.0546 -20.53
226.06 C14H10O3+ 2 226.0624 -10.82
227.07 C14H11O3+ 1 227.0703 -1.19
228.07 C10H12O6+ 3 228.0628 31.4
229.08 C14H13O3+ 2 229.0859 -25.84
230.08 C10H14O6+ 3 230.0785 6.56
233.1 C10H17O6+ 2 233.102 -8.43
234.07 C16H10O2+ 1 234.0675 10.55
235.08 C16H11O2+ 1 235.0754 19.76
236.08 C16H12O2+ 2 236.0832 -13.47
239.07 C15H11O3+ 1 239.0703 -1.13
240.07 C11H12O6+ 3 240.0628 29.83
241.06 C18H9O+ 3 241.0648 -19.88
242.07 C18H10O+ 3 242.0726 -10.81
242.12 C12H18O5+ 2 242.1149 21.17
244.09 C18H12O+ 2 244.0883 7.1
245.1 C11H17O6+ 2 245.102 -8.02
247.08 C17H11O2+ 1 247.0754 18.8
249.09 C17H13O2+ 2 249.091 -4.04
254.1 C16H14O3+ 3 254.0937 24.61
255.07 C15H11O4+ 2 255.0652 18.88
256.07 C15H12O4+ 1 256.073 -11.76
256.15 C17H20O2+ 1 256.1458 16.47
259.1 C15H15O4+ 2 259.0965 13.56
260.1 C15H16O4+ 1 260.1043 -16.57
261.08 C14H13O5+ 2 261.0757 16.28
263.09 C14H15O5+ 2 263.0914 -5.32
264.07 C13H12O6+ 3 264.0628 27.12
267.07 C16H11O4+ 2 267.0652 18.03
269.09 C20H13O+ 3 269.0961 -22.64
270.1 C20H14O+ 3 270.1039 -14.5
271.07 C19H11O2+ 2 271.0754 -19.76
272.1 C16H16O4+ 1 272.1043 -15.84
273.09 C19H13O2+ 2 273.091 -3.68
274.1 C19H14O2+ 2 274.0988 4.26
275.1 C19H15O2+ 2 275.1067 -24.19
281.09 C21H13O+ 3 281.0961 -21.67
283.08 C20H11O2+ 2 283.0754 16.41
284.08 C20H12O2+ 2 284.0832 -11.2
285.09 C20H13O2+ 2 285.091 -3.53
286.1 C20H14O2+ 2 286.0988 4.09
287.11 C20H15O2+ 1 287.1067 11.65
288.09 C23H12+ 3 288.0934 -11.63
289.1 C23H13+ 3 289.1012 -4.07
290.1 C19H14O3+ 3 290.0937 21.56
291.1 C19H15O3+ 3 291.1016 -5.4
294.09 C18H14O4+ 2 294.0887 4.56
297.09 C21H13O2+ 2 297.091 -3.39
298.1 C21H14O2+ 2 298.0988 3.92
299.11 C21H15O2+ 2 299.1067 11.18
299.96 C17O6+ 1 299.9689 -29.8
300.09 C24H12+ 3 300.0934 -11.17
301.09 C20H13O3+ 3 301.0859 13.55
302.1 C20H14O3+ 3 302.0937 20.7
303.1 C20H15O3+ 3 303.1016 -5.18
304.11 C20H16O3+ 3 304.1094 1.99
305.12 C20H17O3+ 3 305.1172 9.11
309.1 C22H13O2+ 2 309.091 29.1
311.1 C22H15O2+ 2 311.1067 -21.4
312.1 C18H16O5+ 3 312.0992 2.48
313.09 C21H13O3+ 3 313.0859 13.03
314.09 C21H14O3+ 3 314.0937 -11.93
315.1 C21H15O3+ 3 315.1016 -4.98
316.12 C25H16+ 3 316.1247 -14.72
317.12 C21H17O3+ 4 317.1172 8.76
318.08 C20H14O4+ 2 318.0887 -27.23
319.11 C24H15O+ 3 319.1117 -5.46
320.12 C24H16O+ 3 320.1196 1.35
325.08 C22H13O3+ 3 325.0859 -18.21
327.1 C22H15O3+ 4 327.1016 -4.8
328.1 C18H16O6+ 3 328.0941 17.86
329.08 C21H13O4+ 2 329.0808 -2.54
330.09 C21H14O4+ 3 330.0887 4.06
331.1 C21H15O4+ 3 331.0965 10.62
332.1 C21H16O4+ 3 332.1043 -12.98
333.12 C25H17O+ 3 333.1274 -22.19
343.1 C22H15O4+ 3 343.0965 10.24
344.1 C22H16O4+ 3 344.1043 -12.53
345.08 C21H13O5+ 2 345.0757 12.32
345.17 C27H21+ 1 345.1638 18.03
346.09 C21H14O5+ 2 346.0836 18.56
347.09 C21H15O5+ 4 347.0914 -4.03
349.1 C28H13+ 3 349.1012 -3.37
360.09 C22H16O5+ 2 360.0992 -25.62
361.09 C25H13O3+ 3 361.0859 11.3
363.09 C21H15O6+ 3 363.0863 10.15
372.11 C27H16O2+ 2 372.1145 -12.04
373.12 C27H17O2+ 2 373.1223 -6.18
377.1 C22H17O6+ 3 377.102 -5.21
382.15 C26H22O3+ 2 382.1563 -16.61
387.11 C27H15O3+ 2 387.1016 21.78
390.09 C26H14O4+ 2 390.0887 3.43
391.13 C27H19O3+ 2 391.1329 -7.34
394.07 C28H10O3+ 3 394.0624 19.17
395.09 C25H15O5+ 2 395.0914 -3.54
397.1 C25H17O5+ 2 397.1071 -17.75
398.13 C25H18O5+ 2 398.1149 37.99
401 C25H5O6+ 2 401.0081 -20.11
401.11 C28H17O3+ 2 401.1172 -18
402.12 C28H18O3+ 2 402.125 -12.55
406.18 C28H22O3+ 1 406.1563 58.24
407.08 C26H15O5+ 1 407.0914 -28
409.14 C27H21O4+ 1 409.1434 -8.4
410.15 C27H22O4+ 1 410.1513 -3.07
412.1 C25H16O6+ 1 412.0941 14.22
419.12 C28H19O4+ 1 419.1278 -18.58
420.15 C28H20O4+ 1 420.1356 34.25
421.09 C27H17O5+ 2 421.1071 -40.49
422.1 C27H18O5+ 2 422.1149 -35.24
423.12 C27H19O5+ 1 423.1227 -6.38
427.15 C27H23O5+ 1 427.154 -9.36
432.12 C28H16O5+ 1 432.0992 48.08
434.02 C24H6N2O7+ 1 434.017 7.02
437.14 C28H21O5+ 1 437.1384 3.77
438.14 C28H22O5+ 1 438.1462 -14.09
439.15 C28H23O5+ 1 439.154 -9.11
440.15 C27H20O6+ 1 440.1254 55.8
455.15 C28H23O6+ 1 455.1489 2.38
457.14 C26H21N2O6+ 1 457.1394 1.28
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
123.04 9 9
129.07 7 7
135.06 5 5
137.02 13 13
138.02 7 7
139.04 18 18
155.08 8 8
165.07 24 24
166.08 21 21
167.09 5 5
169.06 36 36
178.08 9 9
181.06 55 55
182.07 22 22
183.08 55 55
184.09 11 11
184.14 5 5
185.05 17 17
189.05 11 11
190.06 4 4
190.16 7 7
193.06 20 20
194.07 42 42
195.08 41 41
196.14 7 7
197.06 213 213
198.06 26 26
199.07 24 24
200.08 21 21
201.06 7 7
202.08 11 11
203.08 8 8
204.09 6 6
207.08 16 16
208.09 14 14
209.06 26 26
210.07 52 52
211.07 151 151
212.08 106 106
213.06 120 120
214.07 12 12
215.07 74 74
216.08 5 5
218.08 13 13
221.06 71 71
222.06 36 36
223.08 56 56
224.08 21 21
225.05 57 57
226.06 254 254
227.07 666 666
228.07 147 147
229.08 99 99
230.08 13 13
233.1 6 6
234.07 9 9
235.08 8 8
236.08 5 5
239.07 161 161
240.07 44 44
241.06 13 13
242.07 6 6
242.12 5 5
244.09 6 6
245.1 8 8
247.08 22 22
249.09 9 9
254.1 13 13
255.07 174 174
256.07 27 27
256.15 6 6
259.1 7 7
260.1 8 8
261.08 7 7
263.09 6 6
264.07 9 9
267.07 7 7
269.09 15 15
270.1 7 7
271.07 8 8
272.1 15 15
273.09 30 30
274.1 13 13
275.1 6 6
281.09 24 24
283.08 10 10
284.08 22 22
285.09 35 35
286.1 13 13
287.11 11 11
288.09 10 10
289.1 11 11
290.1 6 6
291.1 14 14
294.09 8 8
297.09 23 23
298.1 8 8
299.11 35 35
299.96 6 6
300.09 20 20
301.09 50 50
302.1 13 13
303.1 79 79
304.11 24 24
305.12 13 13
309.1 6 6
311.1 31 31
312.1 29 29
313.09 125 125
314.09 35 35
315.1 37 37
316.12 9 9
317.12 51 51
318.08 9 9
319.11 16 16
320.12 9 9
325.08 9 9
327.1 17 17
328.1 11 11
329.08 183 183
330.09 146 146
331.1 229 229
332.1 36 36
333.12 12 12
343.1 16 16
344.1 50 50
345.08 57 57
345.17 12 12
346.09 44 44
347.09 50 50
349.1 13 13
360.09 5 5
361.09 7 7
363.09 23 23
372.11 8 8
373.12 11 11
377.1 4 4
382.15 6 6
387.11 5 5
390.09 5 5
391.13 14 14
394.07 5 5
395.09 5 5
397.1 8 8
398.13 9 9
401 7 7
401.11 12 12
402.12 5 5
406.18 5 5
407.08 5 5
409.14 26 26
410.15 8 8
412.1 7 7
419.12 25 25
420.15 9 9
421.09 5 5
422.1 5 5
423.12 4 4
427.15 9 9
432.12 7 7
434.02 5 5
437.14 999 999
438.14 299 299
439.15 82 82
440.15 14 14
455.15 101 101
457.14 9 9
//