MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003114
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003114
RECORD_TITLE: ISOHALFORDIN; 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$NAME: ISOHALFORDIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H12O6
CH$EXACT_MASS: 276.06339
CH$SMILES: COC(C(=O)3)=C(OC)c(c1)c(O3)c(OC)c(o2)c(cc2)1
CH$IUPAC: InChI=1S/C14H12O6/c1-16-10-8-6-7-4-5-19-9(7)12(17-2)11(8)20-14(15)13(10)18-3/h4-6H,1-3H3
CH$LINK: INCHIKEY
NGCYDEYEPDYBIX-UHFFFAOYSA-N
AC$INSTRUMENT: AEI-GEC MS-902
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: splash10-004i-0190000000-19456518a9aa4e2181fb
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
91 4 40
119 4 40
147 11 110
162 6 60
175 4 40
190 12 120
233 45 450
247 4 40
261 10 100
276 99.99 999
277 18 180
//