ACCESSION: MSBNK-RIKEN-PR306720
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$SPLASH: splash10-0zfr-0930000000-5b774fb2050ddb2d49c1
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  53.15403 77.0 77
  63.02061 52.0 52
  71.01627 54.0 54
  83.01438 57.0 57
  107.01332 271.0 271
  107.01992 62.0 62
  108.0146 144.0 144
  109.02854 209.0 209
  109.036 54.0 54
  119.01269 121.0 121
  121.02648 193.0 193
  129.03061 67.0 67
  130.04372 67.0 67
  131.04417 85.0 85
  132.05679 90.0 90
  133.02629 80.0 80
  135.00716 75.0 75
  140.08836 46.0 46
  147.05106 80.0 80
  148.01636 59.0 59
  150.02469 54.0 54
  151.00082 1000.0 999
  152.00272 88.0 88
  152.01053 147.0 147
  155.04881 59.0 59
  157.02354 67.0 67
  157.032 80.0 80
  159.04402 62.0 62
  161.0193 80.0 80
  163.00092 219.0 219
  166.02768 52.0 52
  172.05565 62.0 62
  174.02405 52.0 52
  175.03349 52.0 52
  185.01154 52.0 52
  192.00694 75.0 75
  195.03424 108.0 108
  198.0291 77.0 77
  199.03325 98.0 98
  199.04971 85.0 85
  200.03477 57.0 57
  211.03445 49.0 49
  227.03699 54.0 54
  228.04341 165.0 165
  229.04938 46.0 46
  241.04056 52.0 52
  242.00536 59.0 59
  244.0331 93.0 93
  245.03154 111.0 111
  245.04051 124.0 124
  255.02011 52.0 52
  255.03119 85.0 85
  256.03271 46.0 46
  257.02563 72.0 72
  266.02527 52.0 52
  267.02783 46.0 46
  271.02075 98.0 98
  271.03244 134.0 134
  272.02841 103.0 103
  299.00821 57.0 57
  302.02789 52.0 52
  307.7775 49.0 49
//