ACCESSION: MSBNK-RIKEN-PR303550
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$SPLASH: splash10-004i-0095000000-5089c25e843ec58fbe61
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  103.03282 7.0 7
  153.71234 8.0 8
  171.03798 6.0 6
  179.30264 6.0 6
  181.04366 6.0 6
  181.05318 13.0 13
  182.06271 7.0 7
  189.04913 6.0 6
  191.02477 5.0 5
  191.03725 30.0 30
  192.03052 7.0 7
  193.04468 13.0 13
  194.22823 6.0 6
  197.05075 16.0 16
  208.03569 58.0 58
  208.90009 8.0 8
  209.0407 111.0 111
  209.05182 71.0 71
  210.0428 20.0 20
  212.04814 10.0 10
  219.02545 8.0 8
  221.03676 8.0 8
  221.04524 8.0 8
  222.03059 6.0 6
  222.04021 5.0 5
  223.05353 8.0 8
  224.92758 11.0 11
  225.03795 7.0 7
  225.04625 7.0 7
  227.05638 5.0 5
  228.23376 8.0 8
  230.9928 13.0 13
  231.07181 6.0 6
  232.05719 11.0 11
  233.01735 8.0 8
  233.04349 59.0 59
  233.05583 8.0 8
  234.04413 7.0 7
  235.06305 15.0 15
  247.06032 41.0 41
  247.06938 50.0 50
  248.06621 7.0 7
  249.04106 12.0 12
  249.07918 12.0 12
  250.05522 5.0 5
  251.05371 377.0 377
  252.02342 8.0 8
  252.05916 43.0 43
  253.0562 6.0 6
  263.05655 235.0 235
  264.05539 52.0 52
  265.07297 25.0 25
  265.19565 6.0 6
  275.05634 375.0 375
  276.04889 20.0 20
  276.06396 51.0 51
  281.06454 160.0 160
  282.07004 27.0 27
  283.07983 15.0 15
  289.24881 13.0 13
  293.06519 409.0 409
  294.06464 28.0 28
  295.07449 6.0 6
  311.0434 6.0 6
  311.07175 171.0 171
  311.08597 147.0 147
  312.08191 23.0 23
  313.07904 20.0 20
  327.80591 5.0 5
  328.07611 14.0 14
  328.09686 15.0 15
  329.04654 10.0 10
  329.0878 1000.0 999
//