ACCESSION: MSBNK-RIKEN-PR306494
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$SPLASH: splash10-0udi-0915000000-a80100b6c363a007882f
PK$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
//