MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006228
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006228
RECORD_TITLE: METHYL OCTANOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: METHYL OCTANOATE
CH$NAME: CAPRYLIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18O2
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3
CH$LINK: INCHIKEY
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2026864
AC$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: splash10-0a4i-3900000000-078c49d086663e2907c2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
74 33.65 337
75 2.86 29
83 2.06 21
84 1.07 11
87 11.29 113
88 1.09 11
97 2.38 24
101 2.02 20
115 2.38 24
125 7.73 77
127 8.46 85
157 1.49 15
159 99.99 999
160 9.94 99
//