MassBank Record: PB006144



 Bergapten; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB006144
RECORD_TITLE: Bergapten; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uxr-0090000000-53c9077581fc1617f789 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 115.052 50.050 4 117.067 10.010 0 118.040 10.010 0 131.047 70.070 6 133.063 20.020 1 143.048 40.040 3 145.062 50.050 4 146.035 60.060 5 147.039 10.010 0 158.035 60.060 5 159.040 10.010 0 161.058 190.190 18 162.062 10.010 0 173.057 310.310 30 174.029 600.601 59 175.033 40.040 3 189.053 50.050 4 201.865 10.010 0 201.910 10.010 0 202.024 10000.000 999 203.027 1011.011 100 204.028 50.050 4 217.047 8198.198 818 218.050 910.911 90 219.052 50.050 4 //