ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:4114
CH$LINK: COMPTOX DTXSID8020830

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
//