ACCESSION: MSBNK-RIKEN-PR306901
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$SPLASH: splash10-000i-0290100000-398dff72efe924c3a4fd
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  59.01442 6.0 6
  72.98966 6.0 6
  85.03049 23.0 23
  88.16436 5.0 5
  89.02459 7.0 7
  93.03195 5.0 5
  99.00571 11.0 11
  101.0234 7.0 7
  102.995 6.0 6
  104.00929 7.0 7
  113.0235 125.0 125
  114.02275 16.0 16
  115.00193 15.0 15
  137.02762 6.0 6
  143.05107 7.0 7
  144.44675 5.0 5
  145.00687 6.0 6
  149.01328 7.0 7
  150.99924 10.0 10
  154.03568 9.0 9
  155.04945 7.0 7
  157.06032 7.0 7
  162.99936 14.0 14
  163.00766 13.0 13
  168.05663 6.0 6
  169.01649 10.0 10
  172.04669 6.0 6
  175.0188 24.0 24
  175.02806 8.0 8
  185.05078 6.0 6
  185.0611 14.0 14
  185.06897 11.0 11
  186.05815 5.0 5
  187.03677 23.0 23
  189.05984 7.0 7
  195.04169 12.0 12
  199.03035 9.0 9
  200.04335 6.0 6
  211.03349 7.0 7
  211.04015 10.0 10
  213.04887 10.0 10
  213.05861 20.0 20
  227.0321 24.0 24
  229.04953 106.0 106
  230.04053 6.0 6
  230.05125 21.0 21
  230.06348 5.0 5
  237.71529 9.0 9
  239.03624 26.0 26
  241.05713 9.0 9
  243.03365 15.0 15
  255.0179 6.0 6
  255.03568 9.0 9
  257.04572 50.0 50
  258.04025 10.0 10
  265.13803 8.0 8
  267.0321 5.0 5
  280.13248 5.0 5
  285.03989 1000.0 999
  286.04242 164.0 164
  287.04218 13.0 13
  287.05225 9.0 9
  402.38168 9.0 9
  461.06799 192.0 192
//