MassBank Record: RP012412



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

ACCESSION: RP012412
RECORD_TITLE: Quercetin; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 124

CH$NAME: Quercetin CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.0427 CH$SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C(O)=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: CAS 117-39-5 CH$LINK: CHEBI 16243 CH$LINK: KEGG C00389 CH$LINK: LIPIDMAPS LMPK12110004 CH$LINK: PUBCHEM CID:5280343 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444051
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.820 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 68.9897 MS$FOCUSED_ION: PRECURSOR_M/Z 301.0354 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-004i-0910000000-0aad512bef19e0db0acf PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 151.0073 46 604 179.002 76 999 179.0363 30 394 192.058 40 525 209.0104 32 420 //