ACCESSION: MSBNK-RIKEN-PR303199
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$SPLASH: splash10-000i-1970000000-ce61c9d08bbb18de5ae7
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  69.0023 72.0 72
  73.02573 51.0 51
  77.03533 43.0 43
  85.03134 53.0 53
  95.01781 45.0 45
  105.03452 68.0 68
  107.04776 72.0 72
  109.02975 49.0 49
  111.00362 55.0 55
  111.01541 40.0 40
  113.02148 91.0 91
  121.02642 191.0 191
  133.02116 62.0 62
  136.013 70.0 70
  136.97098 47.0 47
  137.02573 51.0 51
  139.05228 36.0 36
  145.0661 89.0 89
  147.03952 70.0 70
  153.01793 306.0 306
  154.02254 138.0 138
  155.01598 81.0 81
  157.0616 177.0 177
  165.01195 85.0 85
  165.01874 209.0 209
  175.06915 47.0 47
  177.01321 45.0 45
  183.04298 64.0 64
  185.05977 43.0 43
  189.056 70.0 70
  203.04085 60.0 60
  213.04684 43.0 43
  214.04131 45.0 45
  214.05154 43.0 43
  216.04254 40.0 40
  217.05063 49.0 49
  229.04915 43.0 43
  229.06371 43.0 43
  231.07176 36.0 36
  241.04266 119.0 119
  243.07207 77.0 77
  258.05948 40.0 40
  285.03485 68.0 68
  287.03317 43.0 43
  287.05646 1000.0 999
  288.05673 113.0 113
  288.08844 89.0 89
//