MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005314
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005314
RECORD_TITLE: OCTANOIC ACID ISOPENTYL ESTER; EI-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$NAME: OCTANOIC ACID ISOPENTYL ESTER
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-00di-9100000000-2e391c2db5cea0812e66
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
27 6.17 62
28 2.2 22
29 10.78 108
39 3.31 33
41 16 160
42 7.19 72
43 34.55 346
44 1.24 12
45 1.1 11
53 1.05 11
55 17.3 173
56 2.45 25
57 20.89 209
58 1.05 11
60 3.69 37
61 1.15 12
67 1.15 12
69 3.59 36
70 99.99 999
71 25.06 251
72 1.44 14
73 3.03 30
83 1.33 13
84 1.34 13
87 1.44 14
98 1.01 10
101 1.96 20
109 1 10
115 1.72 17
127 19.45 195
128 1.82 18
130 1.82 18
144 2.64 26
145 7.28 73
171 1.29 13
214 0.67 7
//