ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001120
RECORD_TITLE: 7-BENZOYLNEOBAVAISOFLAVONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NAKAYAMA M, MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: 7-BENZOYLNEOBAVAISOFLAVONE
CH$NAME: 7-BENZOYLOXY-4'-HYDROXY-3'-(3-METHYL-2-BUTENYL)ISOFLAVONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H22O5
CH$EXACT_MASS: 426.14672
CH$SMILES: c(c(CC=C(C)C)1)c(C(=C4)C(c(c2)c(O4)cc(OC(=O)c(c3)cccc3)c2)=O)ccc1O
CH$IUPAC: InChI=1S/C27H22O5/c1-17(2)8-9-20-14-19(10-13-24(20)28)23-16-31-25-15-21(11-12-22(25)26(23)29)32-27(30)18-6-4-3-5-7-18/h3-8,10-16,28H,9H2,1-2H3
CH$LINK: INCHIKEY YCNLHISKOPZIFS-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI RMS-4
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-3900000000-8122e77fcfe721009150
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51 2.7 27
  70 6.7 67
  77 50.6 506
  95 2.4 24
  105 99.99 999
  106 10.6 106
  133 44.3 443
  321 0.8 8
  371 0.8 8
  425 3.1 31
  426 1 10
//
