MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002131
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002131
RECORD_TITLE: METHYL HEXYL KETONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: METHYL HEXYL KETONE
CH$NAME: 2-OCTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O
CH$EXACT_MASS: 128.12012
CH$SMILES: CCCCCCC(C)=O
CH$IUPAC: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
CH$LINK: INCHIKEY
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021927
AC$INSTRUMENT: HITACHI RMU-7M
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-9000000000-0c79f07e8e0b16f54caa
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
15 2.15 22
27 5.22 52
28 2.61 26
29 5.92 59
39 3.5 35
41 10.81 108
42 3.66 37
43 99.99 999
44 4.68 47
45 2.64 26
55 4.95 50
56 1.78 18
57 5.11 51
58 83.16 832
59 15.38 154
68 1.72 17
69 1.61 16
70 2.69 27
71 15.12 151
72 3.12 31
85 6.99 70
86 1.72 17
95 1 10
113 2.69 27
128 3.77 38
129 1.08 11
//