MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006432
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006432
RECORD_TITLE: ISOPROPYL 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$NAME: ISOPROPYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H22O2
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY
WCGIIHOFOFCKSM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30203007
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$SPLASH: splash10-052f-9200000000-cab92d057d3dbe679c6f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
15 1.19 12
26 1 10
27 22.69 227
29 19.97 200
39 13.58 136
41 48.6 486
42 18.84 188
43 99.99 999
44 3.28 33
45 4.9 49
53 1.71 17
54 1.43 14
55 24.36 244
56 6.11 61
57 44.81 448
58 1.87 19
59 24.08 241
60 57.56 576
61 10.44 104
67 2.18 22
69 5.9 59
70 2.09 21
71 1.31 13
73 20.12 201
74 2.25 23
82 1.61 16
83 6.04 60
84 13.18 132
85 8.97 90
87 8.16 82
89 2.17 22
97 3.06 31
98 2.2 22
101 10.34 103
102 30.1 301
103 3.28 33
109 1.45 15
115 3.62 36
125 1.35 14
127 39.86 399
128 3.55 36
144 15.57 156
145 26.25 263
146 1.91 19
//