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MassBank Record: PR040052

Quercetin; LC-ESI-QTOF; MS2; CE:30 eV; [2M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR040052
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:30 eV; [2M-H]-
DATE: 2016.01.19 (Created 2007.12.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,3',4',5,7-pentahydroxyflavone
CH$NAME: Quercetin
CH$NAME: Quer
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.04265
CH$SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
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: CAS 6151-25-3
CH$LINK: KAPPAVIEW KPC00937
CH$LINK: KEGG C00389
CH$LINK: KNAPSACK C00004631
CH$LINK: PUBCHEM CID:5280343 SID:3679
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 603.1
MS$FOCUSED_ION: ION_TYPE [2M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-0209000000-e891863ec110aeb660b0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  151.0366 538 177
  151.8514 106 35
  179.0280 462 152
  300.1090 70 23
  301.0501 3024 999
  301.9594 473 156
  302.8104 158 52
  303.6890 72 23
//

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