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MassBank Record: BML01862

Quercetin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01862
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.898

CH$NAME: Quercetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.042653
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$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$LINK: CAS 117-39-5
CH$LINK: CHEMSPIDER 4444051
CH$LINK: PUBCHEM CID:5280343
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.625
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 301
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0354
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0109000000-b493a0a82085432cebf6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  117.8552 38 10
  121.0267 31 9
  125.0275 24 7
  151.0027 272 75
  151.0354 22 6
  178.9976 239 66
  223.1692 21 6
  226.9161 22 6
  272.0304 37 10
  273.0271 21 6
  273.0462 46 13
  300.0252 107 29
  301.0346 3624 999
//

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