MassBank Record: BML00143



 Quercetin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML00143
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev AC$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$FOCUSED_ION: BASE_PEAK 151 MS$FOCUSED_ION: PRECURSOR_M/Z 301.0354 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0912000000-7266f09b33299900ac8e PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 104.2972 22 17 107.0128 167 127 108.9899 22 17 121.0288 274 209 125.0229 42 32 125.1384 22 17 149.0207 30 23 151.0028 1310 999 151.0395 23 18 151.0489 24 18 159.3653 34 26 163.0068 32 24 163.038 26 20 178.9975 638 487 179.0139 22 17 193.0131 45 34 214.0225 34 26 229.0422 23 18 229.0587 22 17 231.9251 25 19 240.0457 33 25 245.0455 33 25 257.0445 26 20 272.0201 29 22 273.0402 223 170 273.0603 22 17 300.0222 25 19 301.0331 858 654 //