ACCESSION: MSBNK-RIKEN-PR306704
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: registered in RIKEN PlaSMA

CH$NAME: Quercetin-3-O-glucuronide
CH$COMPOUND_CLASS: Flavonoid-3-O-glucuronides
CH$FORMULA: C₂₁H₁₈O₁₃
CH$EXACT_MASS: 478.362
CH$SMILES: OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)OC(C1O)C(O)=O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.013533
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 477.06746414783

PK$SPLASH: splash10-0udi-1930000000-66c6eb046d72becd6b8e
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  63.02271 164.0 164
  91.01586 120.0 120
  93.03252 69.0 69
  93.0372 91.0 91
  99.00689 73.0 73
  102.04168 65.0 65
  108.02142 149.0 149
  109.02818 222.0 222
  119.00967 105.0 105
  121.02468 116.0 116
  121.03153 145.0 145
  124.01192 73.0 73
  127.05302 65.0 65
  131.04901 76.0 76
  144.05388 76.0 76
  147.04347 65.0 65
  151.00221 1000.0 999
  152.01019 171.0 171
  155.04393 73.0 73
  157.01749 91.0 91
  160.0209 80.0 80
  161.02325 138.0 138
  164.01271 171.0 171
  171.04308 436.0 436
  172.04242 95.0 95
  172.05441 69.0 69
  173.02536 84.0 84
  179.00706 87.0 87
  183.03336 113.0 113
  183.04964 95.0 95
  193.00929 109.0 109
  195.03432 95.0 95
  198.02399 80.0 80
  198.03601 98.0 98
  198.04845 105.0 105
  199.03665 276.0 276
  201.05919 258.0 258
  202.02724 102.0 102
  203.04288 182.0 182
  212.04459 76.0 76
  212.05325 69.0 69
  227.03224 69.0 69
  227.04163 124.0 124
  229.04784 65.0 65
  243.0235 131.0 131
  244.0435 91.0 91
  245.04378 127.0 127
  255.01079 73.0 73
  255.03174 160.0 160
  271.02042 80.0 80
  273.03784 80.0 80
  284.02966 76.0 76
  301.03003 73.0 73
  363.08121 87.0 87
//