ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001807
RECORD_TITLE: ISOPENTYL METHYL 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$NAME: ISOPENTYL METHYL KETONE
CH$NAME: 5-METHYL-2-HEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O
CH$EXACT_MASS: 114.10447
CH$SMILES: CC(C)CCC(C)=O
CH$IUPAC: InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
CH$LINK: INCHIKEY FFWSICBKRCICMR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021914

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$SPLASH: splash10-052f-9000000000-dbf6e4e2149ba1271e57
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  15 3.25 33
  27 6.24 62
  28 1.9 19
  29 5.52 55
  39 4.88 49
  41 10.85 109
  42 2.53 25
  43 99.99 999
  44 2.26 23
  55 3.62 36
  56 3.16 32
  57 13.74 137
  58 42.5 425
  59 11.03 110
  71 9.86 99
  72 2.71 27
  81 4.34 43
  85 1.81 18
  86 1.18 12
  99 1.08 11
  114 2.53 25
  115 1.18 12
//