MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005323
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005323
RECORD_TITLE: OCTANE; 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$NAME: OCTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H18
CH$EXACT_MASS: 114.14085
CH$SMILES: CCCCCCCC
CH$IUPAC: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
CH$LINK: INCHIKEY
TVMXDCGIABBOFY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0026882
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-9000000000-8dd19c0387246b61990c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
27 14.5 145
28 2.91 29
29 22.79 228
39 8.36 84
40 1.55 16
41 31.63 316
42 13.46 135
43 99.99 999
44 3.23 32
53 1.35 14
55 9.32 93
56 14.92 149
57 38.3 383
58 1.55 16
69 1.68 17
70 15.02 150
71 26.68 267
72 1.55 16
84 8.48 85
85 38.91 389
86 2.53 25
114 14.63 146
115 1.35 14
//