ACCESSION: MSBNK-RIKEN-PR309221
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: Annotation level-1

CH$NAME: Quercetin
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.238
CH$SMILES: O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.37
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 301.03538

PK$SPLASH: splash10-0udi-0925000000-27d271bedc6ed478a32f
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  63.02351 38.0 7
  65.00185 127.0 23
  79.01675 23.0 4
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  94.00624 34.0 6
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  107.01186 701.0 125
  108.01735 158.0 28
  109.02395 47.0 8
  115.05283 29.0 5
  120.01631 24.0 4
  121.02749 862.0 154
  122.03072 101.0 18
  123.00977 33.0 6
  123.03059 20.0 4
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  125.01988 76.0 14
  125.03136 36.0 6
  126.36456 20.0 4
  131.05229 23.0 4
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  143.04945 39.0 7
  144.01411 27.0 5
  144.05272 21.0 4
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  149.02609 177.0 32
  150.01454 22.0 4
  151.00275 4178.0 748
  152.00793 190.0 34
  153.00769 69.0 12
  153.02469 21.0 4
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  159.0394 23.0 4
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  165.0179 48.0 9
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  300.02081 476.0 85
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  301.03287 5581.0 999
  301.06741 33.0 6
//