ACCESSION: MSBNK-RIKEN-PR306913
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$SPLASH: splash10-000i-0290100000-a9450a01eb62c6646a9d
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  71.0099 7.0 7
  85.02586 9.0 9
  89.02212 10.0 10
  95.01205 16.0 16
  99.00812 7.0 7
  100.01311 5.0 5
  103.00407 15.0 15
  111.00255 7.0 7
  113.02232 113.0 113
  137.02071 8.0 8
  155.05043 5.0 5
  156.05354 5.0 5
  159.04242 18.0 18
  162.99991 25.0 25
  165.0192 5.0 5
  171.04594 16.0 16
  175.02007 12.0 12
  175.0264 26.0 26
  176.02898 6.0 6
  179.05307 6.0 6
  185.05948 11.0 11
  187.03186 26.0 26
  187.05223 6.0 6
  188.03951 10.0 10
  192.00302 12.0 12
  195.03719 15.0 15
  196.1178 6.0 6
  199.04155 7.0 7
  211.03384 9.0 9
  212.04764 9.0 9
  213.06308 7.0 7
  214.05608 7.0 7
  215.03709 6.0 6
  229.04965 76.0 76
  230.05511 10.0 10
  239.0388 8.0 8
  241.0488 21.0 21
  242.04991 6.0 6
  255.02914 7.0 7
  256.03775 10.0 10
  256.98853 6.0 6
  257.04391 24.0 24
  258.03915 15.0 15
  267.02667 16.0 16
  285.03992 1000.0 999
  286.04205 217.0 217
  287.03857 16.0 16
  287.05206 24.0 24
  298.72165 6.0 6
  309.06512 6.0 6
  461.07315 243.0 243
//