ACCESSION: MSBNK-IPB_Halle-PB006144
RECORD_TITLE: Bergapten; 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: 2841
COMMENT: CONFIDENCE confident structure

CH$NAME: Bergapten
CH$NAME: 4-methoxyfuro[3,2-g]chromen-7-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.04226
CH$SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2355
CH$LINK: COMPTOX DTXSID1025560

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$SPLASH: splash10-0uxr-0090000000-53c9077581fc1617f789
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  115.052 50.050 4
  117.067 10.010 0
  118.040 10.010 0
  131.047 70.070 6
  133.063 20.020 1
  143.048 40.040 3
  145.062 50.050 4
  146.035 60.060 5
  147.039 10.010 0
  158.035 60.060 5
  159.040 10.010 0
  161.058 190.190 18
  162.062 10.010 0
  173.057 310.310 30
  174.029 600.601 59
  175.033 40.040 3
  189.053 50.050 4
  201.865 10.010 0
  201.910 10.010 0
  202.024 10000.000 999
  203.027 1011.011 100
  204.028 50.050 4
  217.047 8198.198 818
  218.050 910.911 90
  219.052 50.050 4
//