ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007278
RECORD_TITLE: METHYL (4S)-4-METHYL-3-OXOHEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL (4S)-4-METHYL-3-OXOHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₄O₃
CH$EXACT_MASS: 158.09429
CH$SMILES: COC(=O)CC(=O)C([H])(C)CC
CH$IUPAC: InChI=1S/C8H14O3/c1-4-6(2)7(9)5-8(10)11-3/h6H,4-5H2,1-3H3/t6-/m0/s1
CH$LINK: INCHIKEY XAXXMCKRKUYHNJ-LURJTMIESA-N

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 14 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0kaj-9500000000-aed9eb1eb412c2a946bc
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  31 10.3 103
  32 6.5 65
  41 5.5 55
  43 0.48 5
  56 14.8 148
  57 57.7 577
  58 1.7 17
  59 0.17 2
  69 17.3 173
  70 2.4 24
  75 23.1 231
  76 0.17 2
  83 1.7 17
  84 19.3 193
  85 46.2 462
  86 0.45 5
  98 99.99 999
  99 5.9 59
  101 53.8 538
  102 0.38 4
  111 8.3 83
  116 3.4 34
  126 14.5 145
  127 0.31 3
  130 80.8 808
  131 1.7 17
  143 5.5 55
  158 4.23 42
  159 7.9 79
//