ACCESSION: MSBNK-RIKEN-PR303552
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$SPLASH: splash10-0udi-1900000000-31e15b7176853f2bbab5
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  65.03484 101.0 101
  76.03643 92.0 92
  77.00541 84.0 84
  77.03794 290.0 290
  78.04345 143.0 143
  78.04936 155.0 155
  79.01769 97.0 97
  79.03874 168.0 168
  81.0312 97.0 97
  89.03735 84.0 84
  91.01752 172.0 172
  91.04797 286.0 286
  91.05677 307.0 307
  93.03148 164.0 164
  94.04027 113.0 113
  95.01203 113.0 113
  101.02787 71.0 71
  102.04726 353.0 353
  103.05254 475.0 475
  103.05886 130.0 130
  104.02227 126.0 126
  105.03622 155.0 155
  105.04262 143.0 143
  106.03333 76.0 76
  108.01402 122.0 122
  110.02288 76.0 76
  110.03387 412.0 412
  113.03472 92.0 92
  115.05342 239.0 239
  116.02607 88.0 88
  116.05264 84.0 84
  116.84357 88.0 88
  117.03335 97.0 97
  118.03848 134.0 134
  118.04304 235.0 235
  118.77925 76.0 76
  119.04854 218.0 218
  120.01651 97.0 97
  120.05039 76.0 76
  120.05931 76.0 76
  121.02467 84.0 84
  121.39423 118.0 118
  122.03512 168.0 168
  123.00706 71.0 71
  123.04363 105.0 105
  124.00648 109.0 109
  124.01577 374.0 374
  124.04062 105.0 105
  125.05288 202.0 202
  125.06187 172.0 172
  128.05748 84.0 84
  130.03697 92.0 92
  130.04292 84.0 84
  131.00136 92.0 92
  131.04871 609.0 608
  132.01721 80.0 80
  132.02243 92.0 92
  133.03055 164.0 164
  133.05666 97.0 97
  134.03571 97.0 97
  135.03883 197.0 197
  136.00883 71.0 71
  137.01764 71.0 71
  137.06213 151.0 151
  138.0313 206.0 206
  139.03217 71.0 71
  139.04144 286.0 286
  139.60234 71.0 71
  143.04872 97.0 97
  146.03804 84.0 84
  147.04585 97.0 97
  148.03279 172.0 172
  149.01913 197.0 197
  150.02299 206.0 206
  150.03307 685.0 684
  151.03293 1000.0 999
  151.04193 231.0 231
  152.03824 92.0 92
  152.04457 84.0 84
  153.01387 88.0 88
  153.01985 92.0 92
  153.02899 80.0 80
  154.02083 105.0 105
  154.02744 71.0 71
  158.03607 84.0 84
  159.04056 88.0 88
  159.04825 88.0 88
  160.04025 118.0 118
  162.03209 193.0 193
  163.03557 403.0 403
  163.04385 235.0 235
  165.0575 80.0 80
  166.01399 265.0 265
  166.02235 155.0 155
  167.02881 185.0 185
  168.02853 97.0 97
  173.02254 80.0 80
  176.0434 101.0 101
  177.00722 80.0 80
  177.02576 97.0 97
  177.0524 231.0 231
  178.02196 130.0 130
  179.03105 113.0 113
  180.00655 181.0 181
  180.02275 118.0 118
  182.05209 109.0 109
  189.05629 84.0 84
  190.99707 139.0 139
  192.0321 134.0 134
  194.02701 223.0 223
  195.03279 118.0 118
  203.00403 71.0 71
  218.01259 101.0 101
  230.04787 71.0 71
  232.0441 76.0 76
  237.76508 105.0 105
//