MassBank Record: PR306494

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Quercetin; LC-ESI-QTOF; MS2
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PR306494
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Quercetin CH$COMPOUND_CLASS: Flavonols CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.238 CH$SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.374467 AC$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$FOCUSED_ION: PRECURSOR_M/Z 301.03537624783
PK$SPLASH: splash10-0udi-0915000000-a80100b6c363a007882f PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 63.02351 7.0 7 65.00185 23.0 23 93.03394 10.0 10 94.00624 6.0 6 96.02361 5.0 5 107.01186 126.0 126 108.01735 28.0 28 109.02395 8.0 8 115.05283 5.0 5 121.02749 154.0 154 122.03072 18.0 18 123.00977 6.0 6 124.01675 6.0 6 125.01988 14.0 14 125.03136 6.0 6 134.03244 7.0 7 135.04539 6.0 6 143.04945 7.0 7 149.02609 32.0 32 151.00275 749.0 748 152.00793 34.0 34 153.00769 12.0 12 158.04135 5.0 5 160.01915 6.0 6 161.02359 8.0 8 161.0657 7.0 7 163.97859 5.0 5 164.00957 37.0 37 165.0179 9.0 9 172.04922 13.0 13 175.04399 8.0 8 178.99632 345.0 345 179.99881 27.0 27 185.01949 9.0 9 187.04115 8.0 8 193.00914 5.0 5 198.02896 9.0 9 199.03682 34.0 34 200.03506 12.0 12 201.02122 5.0 5 201.05054 7.0 7 203.03171 10.0 10 204.03618 7.0 7 205.04913 10.0 10 211.03348 9.0 9 226.02571 5.0 5 227.03342 25.0 25 228.00279 5.0 5 229.04959 24.0 24 233.04437 6.0 6 241.8311 6.0 6 245.04807 16.0 16 255.0321 18.0 18 257.04037 8.0 8 258.04651 9.0 9 269.17587 6.0 6 271.02148 49.0 49 271.03976 8.0 8 272.01367 8.0 8 272.02267 17.0 17 272.0336 15.0 15 273.03482 54.0 54 283.02112 5.0 5 299.00293 6.0 6 299.02029 38.0 38 300.00946 21.0 21 300.02081 85.0 85 301.03287 1000.0 999 301.06741 6.0 6 //