ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:4114
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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
//