MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005312
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005312
RECORD_TITLE: OCTANOIC ACID ISOBUTYL 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$NAME: OCTANOIC ACID ISOBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H24O2
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3
CH$LINK: COMPTOX
DTXSID3063916
CH$LINK: INCHIKEY
CFQRBRGFNFRMBD-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:79582
AC$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: splash10-0a4i-9300000000-c43b65147276dc57d073
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
27 11.87 119
28 4.14 41
29 27.66 277
31 1.74 17
39 7.51 75
40 1.8 18
41 37.18 372
42 7.78 78
43 25.38 254
45 1.25 13
53 1.63 16
54 1.14 11
55 13.34 133
56 99.83 998
57 99.99 999
58 4.46 45
59 1.3 13
60 20.42 204
61 5.39 54
67 2.12 21
69 2.83 28
70 1.25 13
71 1.09 11
73 9.86 99
74 1.52 15
82 1.47 15
83 3.04 30
84 3.21 32
85 2.72 27
86 1.2 12
87 4.64 46
89 1.58 16
97 1.47 15
98 2.34 23
101 6.1 61
109 2.12 21
115 7.24 72
116 7.24 72
117 1.14 11
125 1.09 11
127 65.17 652
128 6.21 62
129 1.09 11
144 8.57 86
145 34.74 347
146 3.15 32
157 1 10
170 1.57 16
200 0.98 10
//
system version 2.2.6-SNAPSHOT