ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007275
RECORD_TITLE: METHYL 5-METHYLTHIO-3-OXOPENTANOATE; 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$NAME: METHYL 5-METHYLTHIO-3-OXOPENTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O₃S
CH$EXACT_MASS: 176.05071
CH$SMILES: COC(=O)CC(=O)CCSC
CH$IUPAC: InChI=1S/C7H12O3S/c1-10-7(9)5-6(8)3-4-11-2/h3-5H2,1-2H3
CH$LINK: INCHIKEY BUQCLWBTCPWQHB-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$SPLASH: splash10-05p6-9400000000-72787503eff2509119d7
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  40 2 20
  41 10.3 103
  42 5.5 55
  43 99.99 999
  44 4.5 45
  45 11.2 112
  47 8.1 81
  48 0.58 6
  55 28.4 284
  56 5.4 54
  57 27.6 276
  58 1.47 15
  59 19.8 198
  60 1.8 18
  61 38.8 388
  62 0.2 2
  69 11.2 112
  71 8.9 89
  73 3.5 35
  74 1.72 17
  75 44 440
  76 1.8 18
  77 2 20
  82 0.29 3
  83 9.7 97
  84 3.5 35
  85 54.3 543
  86 0.54 5
  87 9.4 94
  88 18.1 181
  96 2.3 23
  97 1.98 20
  98 21.6 216
  99 7.5 75
  100 2.8 28
  101 4.14 41
  102 4 40
  103 16.4 164
  107 3.4 34
  113 0.21 2
  116 7.1 71
  117 72.4 724
  118 10.9 109
  125 0.4 4
  127 4.6 46
  128 2.6 26
  129 32.8 328
  130 0.37 4
  133 3.5 35
  143 2.1 21
  144 2 20
  145 0.43 4
  158 24.1 241
  159 9.2 92
  160 2 20
  161 0.34 3
  176 21.6 216
  177 1.8 18
  178 0.8 8
//