ACCESSION: MSBNK-RIKEN-PR306898
RECORD_TITLE: Kaempferol-3-O-glucuronoside; 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$NAME: Kaempferol-3-O-glucuronoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glucuronides
CH$FORMULA: C₂₁H₁₈O₁₂
CH$EXACT_MASS: 462.363
CH$SMILES: OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O
CH$IUPAC: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)
CH$LINK: INCHIKEY FNTJVYCFNVUBOL-UHFFFAOYSA-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.343433
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 461.0725496

PK$SPLASH: splash10-0019-0930000000-49b186794c51e8f6bc9a
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  67.01378 97.0 97
  67.02163 136.0 136
  87.00759 78.0 78
  87.01703 113.0 113
  89.02343 78.0 78
  91.02132 78.0 78
  92.02615 121.0 121
  93.03334 311.0 311
  103.05168 105.0 105
  107.01166 152.0 152
  107.01869 163.0 163
  108.01851 354.0 354
  109.02605 93.0 93
  109.03846 70.0 70
  117.0317 257.0 257
  117.03883 183.0 183
  131.03711 78.0 78
  131.05283 292.0 292
  132.04941 78.0 78
  135.04381 202.0 202
  136.0152 78.0 78
  136.02184 105.0 105
  137.02054 86.0 86
  137.26982 78.0 78
  139.05644 101.0 101
  139.88803 70.0 70
  143.04901 545.0 544
  143.5316 74.0 74
  145.02335 156.0 156
  148.0451 97.0 97
  150.99794 82.0 82
  151.99913 128.0 128
  154.04359 82.0 82
  155.03935 175.0 175
  155.05115 97.0 97
  156.05286 121.0 121
  156.06139 187.0 187
  157.06575 89.0 89
  158.03172 105.0 105
  158.04198 272.0 272
  158.06619 78.0 78
  158.09132 121.0 121
  159.04091 86.0 86
  159.06233 70.0 70
  160.0466 136.0 136
  163.00598 125.0 125
  164.00238 74.0 74
  165.01262 78.0 78
  167.04688 105.0 105
  168.05087 97.0 97
  171.04123 319.0 319
  173.01636 82.0 82
  174.03023 101.0 101
  183.04152 482.0 482
  184.05257 331.0 331
  185.02113 105.0 105
  185.05757 494.0 494
  187.0318 319.0 319
  187.03833 1000.0 999
  192.00111 101.0 101
  195.03564 70.0 70
  195.04861 257.0 257
  196.04488 97.0 97
  196.05765 74.0 74
  197.05925 89.0 89
  198.03264 86.0 86
  201.03757 93.0 93
  201.05016 268.0 268
  210.03036 82.0 82
  210.03911 101.0 101
  211.03635 265.0 265
  212.03885 82.0 82
  214.02975 78.0 78
  215.02107 160.0 160
  215.03424 89.0 89
  219.033 148.0 148
  223.04382 109.0 109
  223.05298 86.0 86
  227.04062 288.0 288
  227.0537 105.0 105
  228.03749 132.0 132
  228.04716 132.0 132
  229.05067 101.0 101
  230.04214 93.0 93
  239.0386 183.0 183
  241.04169 183.0 183
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  256.03073 109.0 109
  256.04199 82.0 82
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  268.02423 109.0 109
  268.04019 89.0 89
  285.04538 105.0 105
  286.03229 241.0 241
  286.04272 206.0 206
//