MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006449
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006449
RECORD_TITLE: 4-METHYL-2-PENTANONE; 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$NAME: 4-METHYL-2-PENTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O
CH$EXACT_MASS: 100.08882
CH$SMILES: CC(C)CC(C)=O
CH$IUPAC: InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
CH$LINK: INCHIKEY
NTIZESTWPVYFNL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021889
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$SPLASH: splash10-052f-9000000000-1df29932d3d714865bf1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
15 3.88 39
18 5.3 53
27 8.51 85
29 8.32 83
38 1.34 13
39 14.06 141
41 22.54 225
42 5.53 55
43 99.99 999
44 1.91 19
53 1.03 10
55 1.14 11
56 1.3 13
57 24.76 248
58 41.55 416
59 2.36 24
67 1.36 14
85 19.04 190
86 1.13 11
100 18.94 189
101 1.3 13
//