MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006456
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006456
RECORD_TITLE: 5-METHYL-3-HEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 5-METHYL-3-HEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCC(=O)CC(C)C
CH$IUPAC: InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
CH$LINK: INCHIKEY
DXVYLFHTJZWTRF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90211360
AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0a6r-9000000000-20f5957b32aa208000d9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
15 2.04 20
26 2.04 20
27 24.99 250
28 2.06 21
29 51.23 512
39 13.4 134
41 30.07 301
42 6.06 61
43 14.16 142
53 1.24 12
55 1.98 20
56 2.5 25
57 99.99 999
58 3.92 39
72 6.7 67
85 21.85 219
86 2.24 22
99 1.74 17
114 10.03 100
//