ACCESSION: MSBNK-RIKEN-PR307395
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$SPLASH: splash10-054o-0986000000-e659981a5e7a9b3a27de
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  97.28213 9.0 9
  106.0389 7.0 7
  108.02244 7.0 7
  121.0331 8.0 8
  125.02652 9.0 9
  135.03333 8.0 8
  138.03227 31.0 31
  149.01688 8.0 8
  149.02324 30.0 30
  149.03696 9.0 9
  152.03877 10.0 10
  160.0201 8.0 8
  161.02193 55.0 55
  161.02875 36.0 36
  162.02849 26.0 26
  162.04022 16.0 16
  163.03995 10.0 10
  164.00999 68.0 68
  165.01999 24.0 24
  166.02846 54.0 54
  166.04602 7.0 7
  167.02814 9.0 9
  173.0183 13.0 13
  175.99983 7.0 7
  177.02434 13.0 13
  178.0191 34.0 34
  178.034 7.0 7
  179.02831 7.0 7
  179.03949 7.0 7
  181.03732 10.0 10
  181.07964 7.0 7
  183.02539 7.0 7
  189.01974 7.0 7
  190.02444 62.0 62
  190.74722 7.0 7
  191.03598 8.0 8
  192.00636 502.0 501
  193.01186 247.0 247
  193.05048 7.0 7
  194.01591 152.0 152
  194.02408 176.0 176
  195.02016 7.0 7
  196.02515 17.0 17
  196.04692 9.0 9
  204.98743 8.0 8
  205.01045 61.0 61
  206.02455 46.0 46
  207.02866 708.0 707
  208.02835 31.0 31
  208.03818 28.0 28
  208.05835 7.0 7
  209.03607 9.0 9
  209.04735 20.0 20
  211.03384 7.0 7
  221.01105 9.0 9
  222.01262 59.0 59
  222.02925 8.0 8
  223.01862 8.0 8
  223.02885 16.0 16
  223.06871 8.0 8
  233.01028 7.0 7
  234.01816 263.0 263
  235.00697 8.0 8
  235.01837 22.0 22
  237.03522 62.0 62
  238.04666 15.0 15
  249.03922 222.0 222
  250.03946 36.0 36
  251.05164 15.0 15
  294.02869 8.0 8
  294.03983 25.0 25
  295.04947 8.0 8
  312.02957 20.0 20
  312.04871 217.0 217
  313.06006 17.0 17
  327.07129 1000.0 999
//