MassBank Record: PB006143



 Bergapten; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006143
RECORD_TITLE: Bergapten; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.04.17, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2841
COMMENT: CONFIDENCE: confident structure

CH$NAME: Bergapten CH$NAME: 4-methoxyfuro[3,2-g]chromen-7-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C12H8O4 CH$EXACT_MASS: 216.04226 CH$SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:2355
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0090000000-927b1385246a4f40d60d PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 161.058 10.020 0 173.057 60.120 5 174.029 30.060 2 189.051 10.020 0 202.024 1462.926 145 203.026 140.281 13 217.047 10000.000 999 218.050 1002.004 99 219.052 50.100 4 //