ACCESSION: MSBNK-IPB_Halle-PB006145
RECORD_TITLE: Bergapten; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0290000000-d6eb013ef1071457a5b1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  115.052 70.070 6
  117.067 10.010 0
  118.041 80.080 7
  130.038 20.020 1
  131.048 170.170 16
  132.052 10.010 0
  133.063 30.030 2
  143.047 40.040 3
  145.030 20.020 1
  145.060 30.030 2
  146.035 340.340 33
  147.039 30.030 2
  156.019 40.040 3
  158.034 80.080 7
  159.038 10.010 0
  161.057 130.130 12
  162.058 10.010 0
  171.042 10.010 0
  173.057 120.120 11
  174.029 2332.332 232
  175.033 200.200 19
  176.035 10.010 0
  178.023 30.030 2
  189.053 20.020 1
  201.892 10.010 0
  202.024 10000.000 999
  203.027 1081.081 107
  204.029 50.050 4
  217.047 1241.241 123
  218.050 140.140 13
//