ACCESSION: MSBNK-RIKEN-PR307406
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$SPLASH: splash10-08fu-0900000000-0996a899d787908b6f9a
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  65.00367 53.0 53
  69.03106 40.0 40
  75.02331 46.0 46
  80.02838 70.0 70
  89.03722 73.0 73
  90.03969 42.0 42
  91.02141 40.0 40
  92.02493 40.0 40
  105.0327 202.0 202
  105.04001 44.0 44
  107.05175 44.0 44
  108.01971 92.0 92
  109.00163 44.0 44
  109.02563 178.0 178
  117.03468 53.0 53
  121.02017 64.0 64
  121.03073 174.0 174
  122.02567 40.0 40
  123.00924 44.0 44
  123.03637 42.0 42
  123.04819 48.0 48
  124.01077 48.0 48
  124.02147 62.0 62
  125.02327 51.0 51
  132.01678 97.0 97
  132.02765 44.0 44
  133.02715 275.0 275
  134.04178 55.0 55
  135.00653 51.0 51
  136.01054 116.0 116
  136.01677 178.0 178
  137.0209 187.0 187
  137.02956 88.0 88
  138.02158 42.0 42
  147.00836 44.0 44
  147.04488 64.0 64
  148.01221 42.0 42
  149.01826 44.0 44
  149.02733 88.0 88
  150.02736 57.0 57
  151.00755 42.0 42
  160.01016 46.0 46
  161.02199 125.0 125
  161.03117 121.0 121
  162.02782 42.0 42
  163.00424 136.0 136
  164.01212 1000.0 999
  165.00919 46.0 46
  165.01924 132.0 132
  166.0143 40.0 40
  166.03099 42.0 42
  173.02411 53.0 53
  175.0083 123.0 123
  176.00856 44.0 44
  176.01477 116.0 116
  177.02235 154.0 154
  188.01231 44.0 44
  189.02385 92.0 92
  190.02428 42.0 42
  192.00198 264.0 264
  192.0233 73.0 73
  193.01407 684.0 683
  194.0164 81.0 81
  203.04712 86.0 86
  205.0135 248.0 248
  206.00827 44.0 44
  206.01875 42.0 42
//