MassBank Record: PB006163



 Xanthotoxin; 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: PB006163
RECORD_TITLE: Xanthotoxin; 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: 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0gb9-0290000000-2e17076c991ea61ced1a PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 115.053 80.160 7 117.069 10.020 0 118.040 30.060 2 129.032 10.020 0 130.040 30.060 2 131.048 100.200 9 133.063 30.060 2 143.049 40.080 3 145.063 70.140 6 146.035 120.240 11 147.040 10.020 0 157.027 100.200 9 158.035 170.341 16 159.040 20.040 1 161.058 1803.607 179 162.061 150.301 14 171.043 10.020 0 173.057 420.842 41 174.029 1292.585 128 175.033 110.220 10 185.021 721.443 71 186.025 80.160 7 189.053 851.703 84 190.056 80.160 7 201.017 20.040 1 201.912 10.020 0 202.024 7845.691 783 202.253 10.020 0 203.027 781.563 77 204.029 40.080 3 216.039 10.020 0 216.893 10.020 0 217.047 10000.000 999 218.050 1072.144 106 219.053 60.120 5 //