ACCESSION: MSBNK-RIKEN-PR303549
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$SMILES: COC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3C2=C1O
CH$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/t6-,8-,10+,12+,13-/m1/s1
CH$LINK: INCHIKEY YWJXCIXBAKGUKZ-HJJNZUOJSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 2.8591
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 329.0867085

PK$SPLASH: splash10-01u3-0791000000-dafce6e14ef4fa3f6f5f
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  57.03561 43.0 43
  73.02716 32.0 32
  79.05588 29.0 29
  91.04977 33.0 33
  94.03964 41.0 41
  103.03098 48.0 48
  103.03554 27.0 27
  103.04432 43.0 43
  103.0582 40.0 40
  119.04961 32.0 32
  120.99448 43.0 43
  127.05064 33.0 33
  131.04662 105.0 105
  131.05629 37.0 37
  132.02191 59.0 59
  133.0264 88.0 88
  135.04041 30.0 30
  136.01744 32.0 32
  136.05003 29.0 29
  136.26318 53.0 53
  137.02554 97.0 97
  138.02521 91.0 91
  139.04102 32.0 32
  144.05832 38.0 38
  147.0443 244.0 244
  150.02908 83.0 83
  150.03638 43.0 43
  151.03499 37.0 37
  151.0423 65.0 65
  152.87393 30.0 30
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  156.06094 49.0 49
  158.03258 29.0 29
  158.04001 32.0 32
  159.04111 35.0 35
  159.05057 201.0 201
  160.04779 30.0 30
  160.05484 43.0 43
  161.06044 62.0 62
  162.01906 40.0 40
  162.0331 94.0 94
  166.03136 32.0 32
  166.05672 29.0 29
  167.07616 33.0 33
  170.47711 27.0 27
  171.03851 48.0 48
  173.01933 32.0 32
  173.05621 43.0 43
  173.23457 61.0 61
  175.03683 40.0 40
  176.0405 68.0 68
  176.04884 121.0 121
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  177.00372 180.0 180
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  177.06032 81.0 81
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  178.03456 33.0 33
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  179.03426 54.0 54
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  216.03558 94.0 94
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  225.02907 30.0 30
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  234.04601 102.0 102
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  263.05502 1000.0 999
  264.05698 134.0 134
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  293.05136 72.0 72
  293.06812 626.0 625
  293.24728 32.0 32
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  311.07214 396.0 396
  312.08282 33.0 33
  329.06937 111.0 111
  329.08487 654.0 653
//