MassBank Record: PB006122



 Xanthotoxin; 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: PB006122
RECORD_TITLE: Xanthotoxin; 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: 2821
COMMENT: CONFIDENCE: confident structure

CH$NAME: Xanthotoxin CH$NAME: 9-methoxyfuro[3,2-g]chromen-7-one CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C12H8O4 CH$EXACT_MASS: 216.04226 CH$SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 CH$LINK: INCHIKEY QXKHYNVANLEOEG-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:4114
AC$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$SPLASH: splash10-014i-0090000000-cecd035cc60695427f78 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 158.035 10.010 0 161.059 110.110 10 173.058 70.070 6 174.030 60.060 5 185.022 110.110 10 186.025 10.010 0 189.053 120.120 11 190.056 10.010 0 202.024 890.891 88 203.028 80.080 7 216.037 10.010 0 216.903 10.010 0 217.048 10000.000 999 217.376 10.010 0 218.051 1011.011 100 219.053 50.050 4 //