ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007967
RECORD_TITLE: BERGAPTEN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: BERGAPTEN
CH$NAME: 4-METHOXY-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.04226
CH$SMILES: COc(c21)c(C=3)c(OC(=O)C3)cc(occ2)1
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: COMPTOX DTXSID1025560

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-01b9-3890000000-a8341e87fa6830843ef7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51 16.1 161
  53 3.5 35
  63 12.2 122
  74 0.65 7
  88 4.4 44
  89 19.6 196
  90 2.2 22
  116 0.26 3
  117 4.4 44
  118 3.1 31
  131 4.4 44
  144 0.26 3
  145 38.3 383
  146 6.1 61
  159 3.9 39
  160 0.31 3
  173 78.3 783
  174 10.4 104
  187 5.2 52
  188 2.09 21
  201 37 370
  202 7 70
  203 1.3 13
  216 99.99 999
  217 13.1 131
//