ACCESSION: MSBNK-RIKEN-PR303546
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$SPLASH: splash10-004i-0094000000-5ddbbeeae0d89325ffc7
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  85.02908 7.0 7
  103.0321 5.0 5
  166.06122 5.0 5
  177.01877 6.0 6
  177.87617 5.0 5
  180.08151 6.0 6
  181.05627 7.0 7
  184.31308 5.0 5
  191.03343 40.0 40
  192.97459 6.0 6
  193.0314 5.0 5
  195.02155 5.0 5
  197.04243 19.0 19
  197.04996 19.0 19
  200.02757 8.0 8
  205.04535 6.0 6
  207.06236 10.0 10
  208.03357 21.0 21
  209.04439 255.0 255
  210.04761 43.0 43
  211.02985 11.0 11
  217.04997 12.0 12
  219.06996 7.0 7
  220.06422 11.0 11
  221.02156 6.0 6
  221.04327 34.0 34
  221.05661 8.0 8
  221.08243 6.0 6
  222.04819 9.0 9
  222.07898 9.0 9
  222.63367 6.0 6
  223.02689 18.0 18
  225.02718 6.0 6
  225.04301 20.0 20
  227.06253 25.0 25
  230.7764 5.0 5
  233.03995 16.0 16
  234.02603 11.0 11
  234.04263 9.0 9
  237.045 10.0 10
  245.72768 11.0 11
  246.02797 9.0 9
  247.06329 77.0 77
  248.06061 32.0 32
  248.08557 5.0 5
  249.04329 16.0 16
  249.07509 5.0 5
  250.02045 5.0 5
  250.0444 6.0 6
  251.05551 438.0 438
  252.05745 48.0 48
  252.06528 20.0 20
  255.03741 10.0 10
  255.05534 25.0 25
  257.03885 10.0 10
  257.04742 19.0 19
  259.0647 7.0 7
  260.03076 6.0 6
  263.05234 278.0 278
  263.06769 51.0 51
  264.01569 7.0 7
  264.06042 49.0 49
  264.11548 6.0 6
  265.04388 7.0 7
  265.06058 8.0 8
  265.07315 7.0 7
  266.07156 5.0 5
  275.02887 7.0 7
  275.05515 401.0 401
  276.04126 22.0 22
  276.05524 30.0 30
  281.06393 140.0 140
  281.07401 39.0 39
  282.06195 8.0 8
  282.07355 17.0 17
  290.09348 6.0 6
  293.00403 19.0 19
  293.06793 346.0 346
  293.18964 6.0 6
  294.06958 84.0 84
  294.22934 6.0 6
  295.06558 10.0 10
  311.07678 279.0 279
  311.10342 8.0 8
  312.07736 37.0 37
  313.05756 6.0 6
  313.08035 16.0 16
  314.07434 6.0 6
  314.1055 6.0 6
  328.07681 28.0 28
  329.03198 5.0 5
  329.08667 1000.0 999
//