MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002301
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002301
RECORD_TITLE: 4-METHYL-2-HEXANONE; 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$NAME: 4-METHYL-2-HEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCC(C)CC(C)=O
CH$IUPAC: InChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3
CH$LINK: INCHIKEY
XUPXMIAWKPTZLZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60870448
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$SPLASH: splash10-0a4l-9000000000-145f2e0d11a8d4f0c011
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
40 1.1 11
41 38.52 385
42 1.96 20
43 55.1 551
45 2.82 28
53 1.61 16
55 7.77 78
56 99.99 999
57 79.1 791
58 3.66 37
59 2.43 24
69 3.34 33
70 1.45 15
71 1.4 14
73 1.25 13
74 1.67 17
83 1.19 12
84 11 110
85 46.83 468
86 3.26 33
114 3.75 38
//