ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:4114
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//