ACCESSION: MSBNK-RIKEN-PR306532
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$SPLASH: splash10-0udi-0926000000-4dd9aee9a3232d28cd1e
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  63.02477 12.0 12
  65.00137 12.0 12
  83.01269 32.0 32
  84.21424 7.0 7
  93.03026 15.0 15
  94.03749 5.0 5
  107.0118 137.0 137
  108.01504 7.0 7
  109.02705 21.0 21
  119.04764 5.0 5
  121.02814 130.0 130
  122.03746 9.0 9
  125.0182 7.0 7
  133.02617 9.0 9
  134.03033 13.0 13
  135.03952 6.0 6
  136.21889 7.0 7
  145.02702 9.0 9
  149.01952 20.0 20
  149.03006 7.0 7
  151.00223 556.0 555
  152.00716 60.0 60
  158.03139 7.0 7
  159.04044 13.0 13
  161.02155 9.0 9
  162.99629 11.0 11
  163.00529 7.0 7
  164.01053 21.0 21
  165.0209 5.0 5
  169.02699 6.0 6
  172.0538 6.0 6
  178.9971 311.0 311
  179.99376 16.0 16
  180.00221 26.0 26
  183.04892 10.0 10
  184.04211 5.0 5
  185.0611 10.0 10
  188.04327 6.0 6
  189.02805 7.0 7
  195.04683 5.0 5
  199.03494 5.0 5
  199.04681 7.0 7
  200.04417 13.0 13
  201.04942 21.0 21
  203.03613 13.0 13
  206.04944 5.0 5
  210.12929 6.0 6
  211.04028 19.0 19
  212.03156 5.0 5
  213.00803 9.0 9
  226.03595 5.0 5
  227.03436 30.0 30
  229.04802 21.0 21
  230.01901 8.0 8
  242.01244 6.0 6
  243.01968 7.0 7
  243.0262 12.0 12
  245.04323 11.0 11
  245.05035 5.0 5
  255.03052 9.0 9
  271.02118 47.0 47
  271.03455 15.0 15
  272.02606 43.0 43
  273.03119 41.0 41
  274.02954 6.0 6
  283.02127 6.0 6
  299.01529 46.0 46
  300.01144 20.0 20
  300.02158 66.0 66
  300.91431 5.0 5
  301.034 1000.0 999
//