MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005971
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005971
RECORD_TITLE: SEC-BUTYL ACETATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: SEC-BUTYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: CCC(C)OC(C)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
CH$LINK: INCHIKEY
DCKVNWZUADLDEH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0047612
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE
PK$SPLASH: splash10-0079-9100000000-de446c8bd7c2d2bc388d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
73 8.64 86
74 66.42 664
87 99.99 999
101 20.47 205
116 2.97 30
117 12.03 120
//
system version 2.2.6-SNAPSHOT