MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006437
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006437
RECORD_TITLE: HEXYL 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$NAME: HEXYL OCTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H28O2
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCC(=O)OCCCCCC
CH$IUPAC: InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
CH$LINK: INCHIKEY
PBGWNXWNCSSXCO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8047636
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$SPLASH: splash10-0a5c-9200000000-a5c27c1fbee9b7562189
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
27 20.14 201
29 31.88 319
31 1.28 13
39 11.52 115
41 57.88 579
42 27.44 274
43 99.99 999
44 2.12 21
45 1.83 18
53 2.68 27
54 3 30
55 44.28 443
56 58.58 586
57 61.53 615
58 2.38 24
59 1.74 17
60 16.63 166
61 31.43 314
67 3.53 35
68 1.68 17
69 23.09 231
70 2.55 26
71 1.78 18
73 17.53 175
74 1.64 16
81 1.1 11
82 2.18 22
83 7.65 77
84 82.51 825
85 15.43 154
87 5.07 51
89 3.56 36
97 2.42 24
98 2.45 25
101 8.46 85
103 1.92 19
109 1.69 17
115 2.86 29
125 1.06 11
127 42.18 422
128 3.1 31
129 1.98 20
144 7.06 71
145 70.19 702
146 5.02 50
//