ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007279
RECORD_TITLE: METHYL 3-OXO-5-PROPYLTHIOPENTANOATE; 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$NAME: METHYL 3-OXO-5-PROPYLTHIOPENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₆O₃S
CH$EXACT_MASS: 204.08202
CH$SMILES: CCCSCCC(=O)CC(=O)OC
CH$IUPAC: InChI=1S/C9H16O3S/c1-3-5-13-6-4-8(10)7-9(11)12-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY JFBJRVFKIJIGDL-UHFFFAOYSA-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 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0ug1-9810000000-8cbd7800106baceec80c
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  40 7.2 72
  41 15.6 156
  42 24 240
  43 6.67 67
  44 8.4 84
  45 5.4 54
  46 2.4 24
  47 0.9 9
  55 53.3 533
  56 9 90
  57 24 240
  58 1.74 17
  59 17.4 174
  60 10.2 102
  61 27.6 276
  69 0.72 7
  70 8.4 84
  71 9.6 96
  73 6 60
  74 1.44 14
  75 22.8 228
  76 14.4 144
  82 4.2 42
  83 0.84 8
  84 3.6 36
  85 41.3 413
  86 4.2 42
  87 2.7 27
  88 14.4 144
  89 53.3 533
  90 5.4 54
  96 0.36 4
  97 40.7 407
  98 45.5 455
  99 6 60
  100 0.42 4
  101 53.3 533
  102 13.2 132
  103 63.3 633
  105 0.3 3
  113 4.8 48
  116 3.6 36
  117 40.7 407
  118 0.24 2
  119 6 60
  125 3 30
  127 17.4 174
  128 0.72 7
  129 99.99 999
  130 37.2 372
  131 24 240
  133 0.3 3
  143 3.6 36
  145 6.6 66
  157 6 60
  159 1.74 17
  160 2.4 24
  161 25.2 252
  164 6.6 66
  173 0.84 8
  186 36 360
  204 53.3 533
  205 11.4 114
  206 4.8 48
//