ACCESSION: MSBNK-RIKEN-PR307398
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$SPLASH: splash10-01rf-0900000000-b9bfec68b7172987426c
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  77.03777 39.0 39
  77.04137 34.0 34
  78.04341 36.0 36
  89.03185 36.0 36
  90.01144 36.0 36
  91.02023 41.0 41
  92.02584 32.0 32
  93.03249 102.0 102
  94.00058 39.0 39
  97.02963 45.0 45
  105.03316 279.0 279
  107.01743 39.0 39
  108.02128 79.0 79
  109.02701 193.0 193
  111.03672 38.0 38
  117.03178 77.0 77
  119.01174 45.0 45
  119.01732 43.0 43
  121.02668 175.0 175
  123.00439 34.0 34
  124.01053 39.0 39
  131.01088 68.0 68
  133.02345 38.0 38
  133.03041 220.0 220
  135.00343 32.0 32
  135.03909 36.0 36
  136.01294 377.0 377
  136.02164 34.0 34
  137.01724 88.0 88
  137.02368 314.0 314
  138.02132 34.0 34
  138.0325 75.0 75
  145.01944 36.0 36
  145.0327 93.0 93
  147.00739 82.0 82
  147.01674 46.0 46
  149.02016 245.0 245
  150.02916 32.0 32
  150.03539 32.0 32
  151.04176 64.0 64
  152.00726 77.0 77
  160.01221 46.0 46
  161.02539 280.0 280
  162.02512 95.0 95
  163.00052 88.0 88
  164.009 582.0 581
  165.01564 177.0 177
  176.0016 38.0 38
  176.01492 118.0 118
  177.01756 529.0 528
  178.02504 39.0 39
  186.03204 38.0 38
  189.01512 143.0 143
  190.99734 32.0 32
  191.99939 66.0 66
  192.00652 102.0 102
  193.01303 1000.0 999
  194.00363 36.0 36
  195.02055 66.0 66
  204.00604 41.0 41
  205.00839 200.0 200
  205.01759 120.0 120
  206.00984 39.0 39
//