ACCESSION: MSBNK-RIKEN-PR040049
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 301
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0udi-1907000000-5aa9a239adad90fab984
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0220 449 16
  65.0014 1149 43
  83.0128 1456 54
  93.0339 1200 44
  107.0135 3999 149
  108.0202 404 15
  109.0291 488 18
  121.0292 4485 168
  149.0246 823 30
  151.0037 14350 537
  152.0085 506 18
  161.0243 416 15
  164.0116 467 17
  178.9987 5938 222
  229.0501 505 18
  245.0455 487 18
  273.0410 966 36
  301.0348 26650 999
//