ACCESSION: MSBNK-RIKEN-PR302857
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.3665
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 303.0499291

PK$SPLASH: splash10-056r-2900000000-831a7e3091b9ee8b2247
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  55.01664 27.0 27
  55.02333 27.0 27
  65.03947 75.0 75
  66.04084 18.0 18
  67.01655 64.0 64
  67.02082 33.0 33
  67.90016 31.0 31
  68.99351 81.0 81
  68.99932 97.0 97
  69.00671 18.0 18
  69.03503 201.0 201
  69.31809 20.0 20
  77.03687 46.0 46
  77.04249 198.0 198
  78.04501 25.0 25
  79.019 51.0 51
  79.0493 26.0 26
  79.05685 35.0 35
  81.03442 32.0 32
  81.04094 40.0 40
  82.03391 20.0 20
  83.01263 21.0 21
  85.02213 21.0 21
  89.03854 90.0 90
  90.09949 18.0 18
  91.01858 36.0 36
  91.02651 28.0 28
  91.05339 90.0 90
  92.02099 30.0 30
  92.05344 26.0 26
  93.03569 116.0 116
  95.02865 50.0 50
  95.04963 21.0 21
  97.02443 31.0 31
  102.04932 28.0 28
  103.0462 22.0 22
  103.05425 131.0 131
  103.06196 26.0 26
  105.02684 76.0 76
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  112.9892 50.0 50
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  123.01267 24.0 24
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  232.03787 19.0 19
  232.04974 25.0 25
  245.03235 37.0 37
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//