MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006436
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006436
RECORD_TITLE: ISOAMYL 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$NAME: ISOAMYL OCTANOATE
CH$NAME: ISOPENTYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H26O2
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
CH$LINK: INCHIKEY
XKWSWANXMRXDES-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7062114
AC$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: splash10-00di-9100000000-6cbd60a7151403d7df2e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
27 7.98 80
29 11.17 112
39 4.99 50
41 22.05 221
42 9.09 91
43 41.49 415
44 1.08 11
45 1.05 11
53 1.06 11
55 23.83 238
56 2.83 28
57 22.75 228
60 3.7 37
61 1.05 11
67 1.07 11
69 4.37 44
70 99.99 999
71 27.59 276
72 1.17 12
73 3.72 37
83 1.38 14
84 1.43 14
87 1.35 14
101 2.2 22
115 1.68 17
127 19.24 192
128 1.44 14
144 1.55 16
145 7.28 73
171 1.2 12
//