MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009195
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009195
RECORD_TITLE: OCTANOIC ACID; 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$NAME: OCTANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O2
CH$EXACT_MASS: 144.11503
CH$SMILES: CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
CH$LINK: INCHIKEY
WWZKQHOCKIZLMA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021645
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$SPLASH: splash10-03kc-9000000000-74cfce03769b41313952
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
26 1.32 13
27 23.45 235
28 2.1 21
29 22.9 229
31 1.25 13
39 16.41 164
40 2.21 22
41 39.41 394
42 8.72 87
43 38.86 389
44 1.08 11
45 13.41 134
53 2.3 23
54 1.38 14
55 25.15 252
56 6.18 62
57 6.85 69
58 1.15 12
59 2.58 26
60 99.99 999
61 10.62 106
67 1.49 15
69 8.29 83
70 1.39 14
73 62.59 626
74 5.49 55
82 2.24 22
83 3.4 34
84 18.61 186
85 20.41 204
86 1.35 14
87 8.28 83
88 1.13 11
97 1.55 16
98 1.53 15
101 17.86 179
102 1.41 14
115 5.94 59
144 1.74 17
//