ACCESSION: MSBNK-RIKEN-PR303548
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$SPLASH: splash10-0f79-1900000000-f1337f85439ea2efef30
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  65.03867 230.0 230
  67.02268 69.0 69
  67.05105 65.0 65
  75.02182 82.0 82
  76.03373 134.0 134
  77.03603 69.0 69
  77.04126 86.0 86
  78.04649 192.0 192
  81.03376 168.0 168
  89.04446 62.0 62
  90.04816 72.0 72
  91.05622 165.0 165
  92.02296 151.0 151
  92.03005 247.0 247
  92.07895 69.0 69
  102.05065 96.0 96
  102.86042 86.0 86
  103.05466 543.0 542
  105.03008 120.0 120
  105.03642 127.0 127
  106.03929 134.0 134
  106.05096 203.0 203
  107.04765 89.0 89
  108.02283 131.0 131
  109.03121 113.0 113
  110.02901 93.0 93
  110.03554 103.0 103
  113.04355 69.0 69
  115.04899 58.0 58
  115.05532 179.0 179
  116.02802 96.0 96
  117.02832 86.0 86
  118.04452 282.0 282
  119.01191 69.0 69
  119.05216 306.0 306
  120.05444 165.0 165
  121.02049 58.0 58
  121.02716 168.0 168
  121.05892 58.0 58
  122.03113 65.0 65
  123.04823 103.0 103
  124.00573 58.0 58
  124.01701 265.0 265
  127.05475 69.0 69
  128.02655 69.0 69
  128.05858 62.0 62
  129.03494 182.0 182
  130.03554 175.0 175
  130.04131 220.0 220
  131.04811 347.0 347
  133.03232 72.0 72
  134.02853 69.0 69
  134.03563 79.0 79
  135.04176 72.0 72
  136.0162 522.0 521
  136.05385 189.0 189
  137.02614 86.0 86
  137.05875 93.0 93
  138.03096 1000.0 999
  145.02492 141.0 141
  146.02925 62.0 62
  148.04672 110.0 110
  149.02095 151.0 151
  149.06125 96.0 96
  150.02708 206.0 206
  150.0396 196.0 196
  150.8326 62.0 62
  151.03215 113.0 113
  151.04277 423.0 423
  152.01221 69.0 69
  153.01347 182.0 182
  153.02194 354.0 354
  154.02556 131.0 131
  157.0318 79.0 79
  158.03601 69.0 69
  159.04237 100.0 100
  159.99992 148.0 148
  160.05205 76.0 76
  162.02773 144.0 144
  162.03647 69.0 69
  163.03474 65.0 65
  163.05478 62.0 62
  164.00282 72.0 72
  166.01636 76.0 76
  166.0421 62.0 62
  166.38963 69.0 69
  173.02539 86.0 86
  175.03041 137.0 137
  175.0482 62.0 62
  176.00349 89.0 89
  176.03839 206.0 206
  177.01639 151.0 151
  178.02202 113.0 113
  178.0305 79.0 79
  181.04585 86.0 86
  183.98949 62.0 62
  186.02837 62.0 62
  191.03545 227.0 227
  200.0127 76.0 76
  205.00513 82.0 82
  206.01491 79.0 79
  206.03032 58.0 58
  208.03043 100.0 100
  219.03075 69.0 69
  230.01462 137.0 137
  230.03006 69.0 69
//