MassBank Record: PB006145



 Bergapten; 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: PB006145
RECORD_TITLE: Bergapten; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0290000000-d6eb013ef1071457a5b1 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 115.052 70.070 6 117.067 10.010 0 118.041 80.080 7 130.038 20.020 1 131.048 170.170 16 132.052 10.010 0 133.063 30.030 2 143.047 40.040 3 145.030 20.020 1 145.060 30.030 2 146.035 340.340 33 147.039 30.030 2 156.019 40.040 3 158.034 80.080 7 159.038 10.010 0 161.057 130.130 12 162.058 10.010 0 171.042 10.010 0 173.057 120.120 11 174.029 2332.332 232 175.033 200.200 19 176.035 10.010 0 178.023 30.030 2 189.053 20.020 1 201.892 10.010 0 202.024 10000.000 999 203.027 1081.081 107 204.029 50.050 4 217.047 1241.241 123 218.050 140.140 13 //