ACCESSION: MSBNK-RIKEN-PR303187
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$SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
CH$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)/t14-,15-,16+,19-,21+/m0/s1
CH$LINK: INCHIKEY FNTJVYCFNVUBOL-ZUGPOPFOSA-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 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 463.0871025

PK$SPLASH: splash10-0f79-1980000000-1ef2435e540746ecc1ae
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.92041 48.0 48
  71.01163 93.0 93
  83.01096 119.0 119
  85.0264 246.0 246
  93.0333 62.0 62
  103.8765 65.0 65
  107.04682 85.0 85
  107.05206 105.0 105
  111.00867 51.0 51
  112.00925 93.0 93
  121.02978 224.0 224
  137.01564 62.0 62
  137.02332 144.0 144
  141.06956 88.0 88
  148.04515 51.0 51
  153.01254 482.0 482
  153.01834 663.0 662
  154.02542 96.0 96
  157.03169 57.0 57
  157.07527 62.0 62
  161.01016 62.0 62
  161.06068 96.0 96
  164.9968 48.0 48
  165.02296 99.0 99
  169.05891 62.0 62
  171.05196 96.0 96
  185.16841 93.0 93
  186.05392 96.0 96
  194.037 68.0 68
  194.84135 48.0 48
  213.04626 88.0 88
  213.05655 425.0 425
  215.06572 59.0 59
  229.02281 71.0 71
  229.05383 85.0 85
  242.03163 102.0 102
  243.0703 57.0 57
  258.04816 221.0 221
  258.05893 348.0 348
  259.05753 57.0 57
  269.9744 68.0 68
  287.04965 1000.0 999
  287.07138 116.0 116
  288.05966 76.0 76
//