MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005310
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005310
RECORD_TITLE: OCTANOIC ACID ISOPROPYL 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$NAME: OCTANOIC ACID ISOPROPYL ESTER
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-0006-9300000000-5efed11841ac50077dcd
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
15 1.93 19
27 21.43 214
28 4.87 49
29 20.92 209
31 1.32 13
39 10.76 108
40 2.53 25
41 44.38 444
42 18.08 181
43 99.99 999
44 3.55 36
45 4.36 44
53 1.93 19
54 1.62 16
55 20.11 201
56 5.69 57
57 51.9 519
58 2.13 21
59 27.93 279
60 71.66 717
61 13 130
67 2.74 27
69 5.08 51
70 1.93 19
71 1.42 14
73 22.14 221
74 3.05 31
81 1.22 12
82 2.54 25
83 5.69 57
84 16.66 167
85 11.27 113
87 9.37 94
89 2.94 29
97 2.84 28
98 3.25 33
101 12.59 126
102 51.24 512
103 5.28 53
109 2.23 22
115 4.36 44
125 2.53 25
127 51.55 516
128 4.57 46
144 26.1 261
145 38.55 386
146 3.55 36
171 3.15 32
186 2.43 24
//