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MassBank Record: PR303175

Kaempferol-3-O-glucuronoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR303175
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-SA NC
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$SPLASH: splash10-000i-1890000000-3ad2219d59ef8b4c9210
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  67.01972 151.0 151
  68.99535 49.0 49
  95.01472 91.0 91
  101.01546 53.0 53
  109.02737 49.0 49
  111.00731 64.0 64
  115.05434 47.0 47
  121.02781 100.0 100
  131.04916 82.0 82
  133.0262 76.0 76
  134.03983 78.0 78
  137.01996 158.0 158
  138.01944 53.0 53
  145.0578 49.0 49
  148.04285 38.0 38
  153.01767 451.0 451
  153.02344 124.0 124
  157.06499 173.0 173
  160.87199 38.0 38
  165.01302 193.0 193
  165.01981 82.0 82
  167.04211 47.0 47
  185.05251 178.0 178
  185.06468 47.0 47
  186.32457 62.0 62
  201.05035 44.0 44
  213.04562 64.0 64
  213.0558 56.0 56
  214.06825 53.0 53
  216.12524 38.0 38
  217.06036 62.0 62
  239.67407 116.0 116
  241.05769 96.0 96
  258.03528 53.0 53
  258.05197 49.0 49
  258.06119 42.0 42
  259.04224 69.0 69
  259.06387 40.0 40
  269.05734 67.0 67
  270.30927 96.0 96
  285.0278 44.0 44
  286.98251 80.0 80
  287.01224 76.0 76
  287.05261 1000.0 999
  287.08035 73.0 73
  288.043 84.0 84
  288.05484 76.0 76
//

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