ACCESSION: MSBNK-RIKEN-PR307397
RECORD_TITLE: Bergenin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Bergenin
CH$COMPOUND_CLASS: Gallic acid and derivatives
CH$FORMULA: C₁₄H₁₆O₉
CH$EXACT_MASS: 328.273
CH$SMILES: COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O
CH$IUPAC: InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
CH$LINK: INCHIKEY YWJXCIXBAKGUKZ-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.851733
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 327.07215564783

PK$SPLASH: splash10-0006-0910000000-a97394c7bbdb886fdb06
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  101.02533 9.0 9
  101.04063 8.0 8
  105.67287 6.0 6
  106.04578 10.0 10
  107.04811 6.0 6
  108.01598 10.0 10
  122.03508 7.0 7
  124.01237 6.0 6
  124.01827 7.0 7
  125.02242 35.0 35
  126.01807 7.0 7
  126.02716 6.0 6
  126.03853 6.0 6
  130.79855 6.0 6
  133.02473 6.0 6
  133.02908 15.0 15
  134.03131 7.0 7
  134.03888 25.0 25
  136.01065 12.0 12
  136.0564 6.0 6
  137.02191 13.0 13
  138.0332 54.0 54
  139.03102 11.0 11
  140.03645 6.0 6
  144.01659 6.0 6
  145.02563 21.0 21
  147.01326 7.0 7
  148.01384 14.0 14
  149.0197 12.0 12
  150.03258 20.0 20
  152.00914 18.0 18
  161.02214 44.0 44
  162.02409 30.0 30
  162.03392 80.0 80
  163.02902 6.0 6
  163.04225 6.0 6
  163.39301 8.0 8
  164.01018 238.0 238
  164.0416 6.0 6
  165.00995 19.0 19
  166.02585 133.0 133
  167.02376 12.0 12
  167.03281 6.0 6
  168.00301 7.0 7
  169.00801 9.0 9
  173.01144 7.0 7
  173.02484 7.0 7
  174.02863 6.0 6
  174.9926 6.0 6
  176.01218 7.0 7
  176.0448 9.0 9
  177.01381 6.0 6
  177.02727 13.0 13
  178.02371 25.0 25
  179.02104 9.0 9
  179.0316 9.0 9
  179.03691 6.0 6
  180.00891 19.0 19
  181.0452 6.0 6
  189.01622 35.0 35
  190.02626 242.0 242
  190.04578 6.0 6
  190.9984 12.0 12
  191.03819 6.0 6
  192.00517 1000.0 999
  192.08546 6.0 6
  193.01279 462.0 462
  193.67793 8.0 8
  194.01755 297.0 297
  194.02838 58.0 58
  194.42764 7.0 7
  194.99864 6.0 6
  195.0201 30.0 30
  195.03468 7.0 7
  196.02246 23.0 23
  197.00882 7.0 7
  201.01186 6.0 6
  203.03224 11.0 11
  205.01387 118.0 118
  206.02196 151.0 151
  207.02409 12.0 12
  207.0374 8.0 8
  208.03067 8.0 8
  209.00919 6.0 6
  209.03705 10.0 10
  210.01721 7.0 7
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  221.0148 12.0 12
  221.04855 16.0 16
  222.01967 30.0 30
  222.03175 6.0 6
  234.01347 211.0 211
  235.01979 39.0 39
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  237.00542 6.0 6
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  246.00545 8.0 8
  250.04701 6.0 6
  276.02243 6.0 6
  312.03226 6.0 6
  312.05301 18.0 18
//