ACCESSION: MSBNK-RIKEN-PR306700
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$SPLASH: splash10-0udi-0956000000-6c2ea08690cc0505b417
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  75.00565 18.0 18
  83.00986 13.0 13
  107.01745 21.0 21
  110.03277 20.0 20
  117.0171 13.0 13
  121.02634 60.0 60
  141.07707 29.0 29
  149.01793 14.0 14
  149.02443 20.0 20
  151.00294 600.0 599
  152.00737 102.0 102
  159.04749 15.0 15
  161.01656 18.0 18
  163.0062 79.0 79
  163.0428 17.0 17
  164.00375 15.0 15
  165.01921 18.0 18
  167.05284 20.0 20
  171.04832 20.0 20
  175.03049 16.0 16
  176.89746 13.0 13
  178.99718 498.0 498
  179.99677 34.0 34
  183.03531 16.0 16
  187.03647 14.0 14
  192.00972 13.0 13
  193.00838 33.0 33
  199.03709 32.0 32
  200.04362 51.0 51
  201.00835 16.0 16
  201.03432 16.0 16
  203.03941 17.0 17
  211.04034 13.0 13
  212.0417 18.0 18
  227.03435 41.0 41
  227.04552 23.0 23
  229.54848 18.0 18
  231.0235 13.0 13
  238.02003 22.0 22
  239.03175 13.0 13
  239.04202 14.0 14
  240.04311 18.0 18
  243.02309 18.0 18
  244.02715 15.0 15
  245.03392 45.0 45
  245.04181 64.0 64
  255.02643 122.0 122
  256.035 15.0 15
  257.04901 42.0 42
  258.04398 18.0 18
  266.01727 15.0 15
  271.01157 13.0 13
  271.02884 121.0 121
  271.03961 29.0 29
  272.02686 50.0 50
  273.03546 43.0 43
  283.0235 101.0 101
  284.02597 15.0 15
  299.01392 52.0 52
  300.02792 14.0 14
  300.03799 16.0 16
  300.7149 17.0 17
  301.03464 1000.0 999
  301.10489 23.0 23
  302.03183 139.0 139
  302.04184 73.0 73
  303.02411 18.0 18
  303.04391 14.0 14
//