MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008766
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008766
RECORD_TITLE: OCTANAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UOEH
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$LINK: CAS
124-13-0
CH$LINK: INCHIKEY
NUJGJRNETVAIRJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021643
AC$INSTRUMENT: HP 5970
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-b395bc62397f2d3ead7d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
38 5.09 51
39 45.81 458
40 9.4 94
41 99.99 999
42 39.53 395
43 79.38 794
44 62.3 623
45 17.13 171
53 8.31 83
54 8.79 88
55 52.5 525
56 52.64 526
57 57.26 573
58 6.37 64
66 5.44 54
67 17.42 174
68 20.56 206
69 29.92 299
71 11.3 113
72 10.96 110
81 20.32 203
82 22.93 229
83 5.23 52
84 34.77 348
85 8.79 88
100 7.77 78
110 5.44 54
//