ACCESSION: MSBNK-RIKEN-PR303542
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$SPLASH: splash10-004i-0094000000-aa3c7e9c0cd8ceabbeb7
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  57.03552 5.0 5
  85.02602 11.0 11
  104.04314 6.0 6
  120.93117 6.0 6
  148.54709 8.0 8
  163.03923 7.0 7
  175.39276 8.0 8
  176.20703 5.0 5
  181.04617 18.0 18
  190.92473 7.0 7
  191.03249 67.0 67
  191.06532 7.0 7
  197.04468 41.0 41
  197.05559 7.0 7
  202.95438 7.0 7
  207.062 19.0 19
  207.07204 9.0 9
  208.02173 5.0 5
  208.03368 6.0 6
  209.0434 184.0 184
  209.05061 76.0 76
  210.03278 8.0 8
  210.04585 33.0 33
  219.06195 6.0 6
  221.03391 9.0 9
  221.04686 46.0 46
  221.08038 5.0 5
  223.05424 12.0 12
  225.0354 34.0 34
  227.05811 10.0 10
  227.06598 6.0 6
  229.6109 5.0 5
  231.04829 6.0 6
  231.06381 8.0 8
  232.07256 6.0 6
  233.04199 31.0 31
  235.06161 5.0 5
  245.04945 9.0 9
  247.04987 15.0 15
  247.06271 70.0 70
  248.06273 11.0 11
  248.90143 8.0 8
  249.04395 17.0 17
  249.07236 9.0 9
  249.08476 14.0 14
  250.04025 6.0 6
  251.0141 5.0 5
  251.03349 9.0 9
  251.05389 461.0 461
  251.08127 5.0 5
  252.05759 67.0 67
  252.06673 24.0 24
  253.0656 7.0 7
  253.0735 5.0 5
  255.04352 5.0 5
  255.05002 13.0 13
  257.035 11.0 11
  263.05698 208.0 208
  264.03986 6.0 6
  264.05957 63.0 63
  264.32916 5.0 5
  265.04297 5.0 5
  265.06015 25.0 25
  265.07498 10.0 10
  274.27966 6.0 6
  275.01141 6.0 6
  275.05505 352.0 352
  276.0582 35.0 35
  276.06976 18.0 18
  277.06323 6.0 6
  280.89368 5.0 5
  281.06653 113.0 113
  282.07083 14.0 14
  289.4241 5.0 5
  293.06812 406.0 406
  293.90814 6.0 6
  294.06967 71.0 71
  295.07306 13.0 13
  302.80383 5.0 5
  311.07581 326.0 326
  311.2981 11.0 11
  312.06125 6.0 6
  312.08002 45.0 45
  328.08179 11.0 11
  329.06314 30.0 30
  329.0881 1000.0 999
//