MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004695
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004695
RECORD_TITLE: OCTANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
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$LINK: CAS
111-65-9
CH$LINK: INCHIKEY
TVMXDCGIABBOFY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0026882
AC$INSTRUMENT: JEOL JMS-D-3000
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: splash10-052o-9000000000-dff2329c36bee36d9e67
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
42 14.07 141
43 99.99 999
44 2.54 25
45 4.03 40
53 1.58 16
55 19.83 198
56 25.78 258
57 56.51 565
58 6.03 60
59 4.44 44
69 5.22 52
70 20.51 205
71 34.27 343
72 2.17 22
74 2.85 29
83 1.86 19
84 15.56 156
85 60 600
86 3.81 38
97 14.34 143
98 1.58 16
99 1.22 12
112 3.76 38
114 12.48 125
//