ACCESSION: MSBNK-RIKEN-PR306547
RECORD_TITLE: Quercetin; 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$NAME: Quercetin
CH$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$SPLASH: splash10-01c3-4900000000-c0b016f1c5f2d8481881
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  63.02298 82.0 82
  65.00182 1000.0 999
  83.012 318.0 318
  92.02016 90.0 90
  93.03087 369.0 369
  99.01411 71.0 71
  101.03733 102.0 102
  106.03671 169.0 169
  107.01416 259.0 259
  108.02254 110.0 110
  109.02594 75.0 75
  109.03218 129.0 129
  113.03573 94.0 94
  121.02856 573.0 572
  122.03653 129.0 129
  133.02554 180.0 180
  134.03052 247.0 247
  139.04036 78.0 78
  141.03642 78.0 78
  143.04881 200.0 200
  147.03555 98.0 98
  148.01715 86.0 86
  149.02234 82.0 82
  150.99768 78.0 78
  157.03185 94.0 94
  158.03845 110.0 110
  160.0184 90.0 90
  161.01671 141.0 141
  169.01976 145.0 145
  183.04361 161.0 161
  186.0325 94.0 94
  187.03122 110.0 110
  199.03244 94.0 94
  199.03966 90.0 90
  201.021 71.0 71
  282.0087 78.0 78
//