MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006528
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006528
RECORD_TITLE: OCTYL ISOPENTANOATE; 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$NAME: OCTYL ISOPENTANOATE
CH$NAME: OCTYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H26O2
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCCCCCCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-15-13(14)11-12(2)3/h12H,4-11H2,1-3H3
CH$LINK: INCHIKEY
FUBGRVHGQADOJI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9064847
AC$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: splash10-0a4l-9100000000-104043ea732fc20d17fb
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
27 19.18 192
29 36.59 366
31 1.21 12
39 14.9 149
41 72.89 729
42 25.3 253
43 62.22 622
44 1.66 17
45 1.93 19
53 2.92 29
54 3.13 31
55 36.83 368
56 41.66 417
57 99.99 999
58 3.7 37
59 3.58 36
60 12.05 121
61 19.68 197
67 2.79 28
68 8.35 84
69 25.39 254
70 44.4 444
71 25.86 259
72 1.27 13
82 9.24 92
83 31.55 316
84 32.7 327
85 75.41 754
86 3.4 34
87 12.87 129
97 2.6 26
101 1.21 12
102 6.37 64
103 83.85 839
104 3.85 39
112 33.71 337
113 2.81 28
115 1.03 10
157 1.36 14
158 1.01 10
//