ACCESSION: MSBNK-RIKEN-PR308775
RECORD_TITLE: Quercetin-3-O-glucuronide; 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: Annotation level-1

CH$NAME: Quercetin-3-O-glucuronide
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₁H₁₈O₁₃
CH$EXACT_MASS: 478.362
CH$SMILES: OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O
CH$IUPAC: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
CH$LINK: INCHIKEY DUBCCGAQYVUYEU-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.01
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 477.06746

PK$SPLASH: splash10-0udi-0229200000-0fb225c678fc41bc777f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  113.02901 27.0 12
  119.0125 24.0 11
  120.99368 35.0 15
  121.0266 55.0 24
  133.03499 29.0 13
  151.00168 451.0 198
  163.00609 21.0 9
  171.04475 51.0 22
  171.72153 18.0 8
  178.99673 72.0 32
  181.00497 44.0 19
  185.02461 26.0 11
  189.00876 18.0 8
  190.98878 26.0 11
  190.99643 27.0 12
  199.03976 24.0 11
  200.0466 18.0 8
  211.03323 52.0 23
  212.04689 20.0 9
  229.04439 48.0 21
  230.05171 20.0 9
  240.02689 23.0 10
  242.07669 21.0 9
  243.02983 46.0 20
  244.29379 23.0 10
  245.03868 63.0 28
  266.0217 24.0 11
  268.13959 30.0 13
  271.01074 20.0 9
  271.02646 45.0 20
  272.02505 41.0 18
  273.03891 65.0 29
  299.02319 207.0 91
  299.04297 26.0 11
  299.05453 29.0 13
  300.01608 134.0 59
  300.0318 20.0 9
  301.03305 2273.0 999
  302.03857 423.0 186
  303.03662 39.0 17
  309.61594 25.0 11
  417.40125 20.0 9
  477.05408 326.0 143
  477.06943 513.0 225
//