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MassBank Record: MSBNK-RIKEN-PR306692

Quercetin-3-O-glucuronide; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR306692
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$SPLASH: splash10-0udi-0339300000-d657024d6e341aaf9d97
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  71.01525 10.0 10
  100.37514 15.0 15
  101.02055 12.0 12
  107.01329 10.0 10
  113.0237 18.0 18
  120.01466 17.0 17
  121.02216 10.0 10
  125.02565 14.0 14
  135.00558 11.0 11
  136.0121 9.0 9
  150.99611 53.0 53
  151.00461 97.0 97
  152.0089 66.0 66
  153.57767 9.0 9
  164.00912 9.0 9
  173.06538 14.0 14
  175.01151 9.0 9
  175.01788 12.0 12
  175.04048 11.0 11
  177.56938 13.0 13
  178.99896 89.0 89
  180.00545 18.0 18
  181.00241 10.0 10
  189.05069 11.0 11
  192.00299 18.0 18
  199.43889 8.0 8
  200.04085 12.0 12
  203.51486 17.0 17
  211.04541 19.0 19
  211.79324 9.0 9
  212.03792 13.0 13
  227.03131 24.0 24
  228.04543 12.0 12
  229.03658 8.0 8
  231.03287 14.0 14
  245.04384 25.0 25
  255.02599 68.0 68
  256.02481 10.0 10
  256.03961 9.0 9
  257.03558 9.0 9
  271.01953 57.0 57
  273.03293 23.0 23
  279.04489 11.0 11
  283.0231 38.0 38
  284.026 11.0 11
  299.01996 148.0 148
  300.01868 102.0 102
  300.03476 17.0 17
  300.64789 9.0 9
  301.03384 1000.0 999
  301.98001 11.0 11
  302.02518 30.0 30
  302.03964 96.0 96
  303.04489 61.0 61
  304.03589 8.0 8
  332.61871 11.0 11
  408.68701 13.0 13
  459.06287 9.0 9
  475.05142 14.0 14
  477.06644 406.0 406
  477.1199 12.0 12
  477.13382 9.0 9
//

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