MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006428
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006428
RECORD_TITLE: METHYL OCTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: METHYL OCTANOATE
CH$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$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-00dl-9000000000-11d861be484d298f17df
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
15 7.29 73
27 14.11 141
29 16.22 162
31 1.43 14
39 9.47 95
41 25.71 257
42 8.03 80
43 25.73 257
45 1.71 17
53 1.73 17
55 18.09 181
56 2.66 27
57 15.07 151
59 13.87 139
67 1.16 12
69 5.93 59
70 1.16 12
73 1.62 16
74 99.99 999
75 7.13 71
83 1.76 18
84 2.54 25
87 37.89 379
88 3.94 39
97 1.1 11
98 1.32 13
101 5.51 55
115 6.13 61
127 7.82 78
129 2.21 22
//