ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007277
RECORD_TITLE: ETHYL (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$NAME: ETHYL (4S)-4-METHYL-3-OXOHEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₆O₃
CH$EXACT_MASS: 172.10994
CH$SMILES: CCOC(=O)CC(=O)C([H])(C)CC
CH$IUPAC: InChI=1S/C9H16O3/c1-4-7(3)8(10)6-9(11)12-5-2/h7H,4-6H2,1-3H3/t7-/m0/s1
CH$LINK: INCHIKEY KHIHEUAINZCGRS-ZETCQYMHSA-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$SPLASH: splash10-000b-9200000000-8b2c5043a1f41a1bf546
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43 4.7 47
  45 12.7 127
  46 6.7 67
  56 1.17 12
  57 15.8 158
  58 7 70
  61 3.1 31
  69 1.94 19
  71 4.4 44
  72 2.3 23
  74 2.1 21
  83 0.18 2
  84 7.3 73
  85 86.1 861
  88 17.1 171
  89 0.54 5
  98 99.99 999
  99 2.3 23
  101 8.3 83
  111 1.35 14
  115 11.7 117
  126 8.6 86
  127 1.8 18
  129 0.18 2
  130 2.6 26
  131 1.8 18
  143 2.1 21
  144 6.81 68
  145 2.3 23
  157 3.4 34
  158 2.1 21
  172 6.67 67
  173 8 80
//