MassBank Record: PB006164



 Xanthotoxin; 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: PB006164
RECORD_TITLE: Xanthotoxin; 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: 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uk9-0970000000-59c3b8004baa44f8d3a5 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 115.053 150.150 14 116.058 20.020 1 117.067 20.020 1 118.041 190.190 18 119.043 10.010 0 129.032 80.080 7 130.040 70.070 6 131.048 380.380 37 132.052 40.040 3 133.063 50.050 4 143.048 50.050 4 144.055 20.020 1 145.028 240.240 23 146.035 820.821 81 147.039 70.070 6 157.027 300.300 29 158.035 280.280 27 159.040 30.030 2 161.058 3553.553 354 162.061 330.330 32 163.064 10.010 0 171.042 20.020 1 172.049 10.010 0 173.056 200.200 19 174.029 6746.747 673 175.033 600.601 59 176.035 20.020 1 185.021 580.581 57 186.026 70.070 6 189.053 610.611 60 190.056 60.060 5 201.017 20.020 1 201.886 10.010 0 202.024 10000.000 999 202.332 10.010 0 203.027 1071.071 106 204.029 60.060 5 217.047 2072.072 206 218.050 240.240 23 219.054 10.010 0 //