ACCESSION: MSBNK-RIKEN-PR306513
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$SPLASH: splash10-0udi-0915000000-b293ec0f5c6d101e9ac3
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  63.02358 9.0 9
  64.02328 5.0 5
  65.00179 21.0 21
  83.01266 28.0 28
  94.0343 6.0 6
  100.96834 6.0 6
  107.01313 108.0 108
  108.01303 6.0 6
  108.01862 8.0 8
  109.02897 31.0 31
  117.034 6.0 6
  120.02022 6.0 6
  121.02825 147.0 147
  122.03985 6.0 6
  125.01891 6.0 6
  145.02708 10.0 10
  145.78719 6.0 6
  149.0226 24.0 24
  151.00304 665.0 664
  152.00815 57.0 57
  158.51534 5.0 5
  159.04546 11.0 11
  160.0578 5.0 5
  161.02068 15.0 15
  162.99712 10.0 10
  163.03772 10.0 10
  164.01022 25.0 25
  170.04494 7.0 7
  171.04108 11.0 11
  171.04842 7.0 7
  176.04959 5.0 5
  178.9982 314.0 314
  179.99922 40.0 40
  180.10307 6.0 6
  181.00259 8.0 8
  183.04359 5.0 5
  187.03584 31.0 31
  190.0361 6.0 6
  191.00031 7.0 7
  191.99803 5.0 5
  192.00533 11.0 11
  193.00406 10.0 10
  193.01556 22.0 22
  199.03625 9.0 9
  201.05069 11.0 11
  202.02579 10.0 10
  205.05113 6.0 6
  211.04749 7.0 7
  214.02635 5.0 5
  217.04092 6.0 6
  217.92294 6.0 6
  227.03589 9.0 9
  229.04504 8.0 8
  229.05423 9.0 9
  230.05646 5.0 5
  243.03171 18.0 18
  244.03053 5.0 5
  244.04124 5.0 5
  245.043 13.0 13
  245.47968 5.0 5
  248.72411 6.0 6
  255.02466 7.0 7
  255.03825 12.0 12
  257.03973 19.0 19
  271.02371 91.0 91
  272.01373 8.0 8
  272.02643 10.0 10
  273.03403 17.0 17
  273.04593 12.0 12
  299.01428 31.0 31
  299.03046 7.0 7
  300.02188 87.0 87
  301.03433 1000.0 999
//