MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006994
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006994
RECORD_TITLE: OCTYL HEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: OCTYL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H28O2
CH$EXACT_MASS: 228.20893
CH$SMILES: CCCCCCCCOC(=O)CCCCC
CH$IUPAC: InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
CH$LINK: INCHIKEY
CMNMHJVRZHGAAK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40197620
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$SPLASH: splash10-05tf-9100000000-8ec46428809c0ee0e62c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
27 20.47 205
29 36.59 366
31 1.38 14
39 11.75 118
41 63.84 638
42 25.76 258
43 99.99 999
44 2.16 22
45 2.11 21
53 2.95 30
54 3.36 34
55 42.86 429
56 40.64 406
57 40.54 405
58 1.77 18
60 11.87 119
61 18.26 183
67 3.15 32
68 9.81 98
69 31.33 313
70 49.75 498
71 49.84 498
72 2.13 21
73 11.89 119
74 1.21 12
75 1.13 11
81 1.39 14
82 10.01 100
83 34.37 344
84 35.69 357
85 2.04 20
87 7.63 76
89 2.38 24
97 4.05 41
98 1.49 15
99 57.65 577
100 2.71 27
101 1.3 13
112 39.01 390
113 3 30
115 1.13 11
116 7.47 75
117 88.02 880
118 4.47 45
157 1.76 18
//