MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009326
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009326
RECORD_TITLE: OCTYLALDEHYDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: OCTYLALDEHYDE
CH$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$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000x-9000000000-70ec440a61fb95915131
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
27 2.5 25
28 2.7 27
29 15.9 159
41 2.91 29
42 34.8 348
43 99.99 999
44 93 930
45 2.77 28
53 1.1 11
54 7.7 77
55 43 430
56 8.3 83
57 52.5 525
58 6.4 64
59 1.1 11
60 0.3 3
66 4.8 48
67 19.3 193
68 33 330
69 3.43 34
70 5 50
71 12.7 127
72 12.7 127
73 0.14 1
80 1.1 11
81 27 270
82 29.5 295
83 0.39 4
84 83 830
85 26.8 268
86 3.9 39
95 1 10
97 1.1 11
99 4.3 43
100 15 150
101 0.16 2
109 1.4 14
110 14.8 148
111 1.6 16
128 1.8 18
//