MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008682
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008682
RECORD_TITLE: OCTANAL; 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$NAME: OCTANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O
CH$EXACT_MASS: 128.12012
CH$SMILES: CCCCCCCC=O
CH$IUPAC: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
CH$LINK: INCHIKEY
NUJGJRNETVAIRJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021643
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$SPLASH: splash10-052f-9000000000-5116ccc02f51ccb0e86a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
15 3.66 37
26 3.52 35
27 59.32 593
28 12.84 128
29 66.79 668
30 1.6 16
31 2.19 22
38 1.81 18
39 40.07 401
40 4.5 45
41 99.99 999
42 43.42 434
43 98.48 985
44 77.89 779
45 19.45 195
51 2.17 22
52 1.2 12
53 6.42 64
54 7.63 76
55 56.51 565
56 63.84 638
57 63.6 636
58 4.78 48
65 1.17 12
66 3.19 32
67 14.83 148
68 24.45 245
69 27.65 277
70 2.89 29
71 8.52 85
72 6.11 61
79 1.13 11
81 19.84 198
82 21.17 212
83 2.19 22
84 51.69 517
85 13.48 135
86 2.12 21
95 5.58 56
99 2.6 26
100 9.65 97
110 7.52 75
//
system version 2.2.6-SNAPSHOT