ACCESSION: MSBNK-RIKEN-PR307402
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$SPLASH: splash10-01ox-0900000000-afa7c02e4f3fb0f4183a
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  77.03722 238.0 238
  78.04787 42.0 42
  80.02083 44.0 44
  92.62705 40.0 40
  93.02611 44.0 44
  93.03563 51.0 51
  94.03992 64.0 64
  105.03391 172.0 172
  106.04089 42.0 42
  107.05575 60.0 60
  108.02011 238.0 238
  109.0295 236.0 236
  117.03133 86.0 86
  117.03899 44.0 44
  118.00554 46.0 46
  119.04649 57.0 57
  121.02939 302.0 302
  122.02499 86.0 86
  123.00452 46.0 46
  124.01685 82.0 82
  125.01902 51.0 51
  125.02562 44.0 44
  129.03305 53.0 53
  131.00967 40.0 40
  132.01471 106.0 106
  133.02769 139.0 139
  133.03778 46.0 46
  134.03279 40.0 40
  136.01501 232.0 232
  137.01646 104.0 104
  137.02417 272.0 272
  138.02028 53.0 53
  138.02626 49.0 49
  145.02422 106.0 106
  148.01025 40.0 40
  149.02394 172.0 172
  150.02243 42.0 42
  151.00476 44.0 44
  151.03914 55.0 55
  160.01584 57.0 57
  161.02414 488.0 488
  162.99709 212.0 212
  163.00941 68.0 68
  163.03575 44.0 44
  163.04538 40.0 40
  164.00922 543.0 542
  164.02235 97.0 97
  165.022 113.0 113
  166.02478 188.0 188
  169.03746 66.0 66
  177.01924 393.0 393
  178.02344 102.0 102
  187.00461 40.0 40
  189.02533 97.0 97
  192.00706 349.0 349
  193.01225 1000.0 999
  194.01996 119.0 119
  205.01248 267.0 267
  209.00961 40.0 40
//