ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003335
RECORD_TITLE: DIMETHYL SEBACATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: DIMETHYL SEBACATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₂O₄
CH$EXACT_MASS: 230.15181
CH$SMILES: COC(=O)CCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
CH$LINK: INCHIKEY ALOUNLDAKADEEB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1026740

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0ki2-9500000000-b55eb5731616f35af2c0
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  43 42.9 429
  44 27.7 277
  45 7.2 72
  48 6.5 65
  50 2.9 29
  51 3.5 35
  52 2.6 26
  53 0.78 8
  54 76.6 766
  55 12.1 121
  56 10.2 102
  57 0.22 2
  58 29.6 296
  62 2.9 29
  63 11.1 111
  65 0.35 4
  66 2.4 24
  67 15.8 158
  68 7 70
  69 3.09 31
  70 8.2 82
  71 4.1 41
  73 8.2 82
  74 99.99 999
  75 5.7 57
  76 2.2 22
  77 3.9 39
  78 0.27 3
  79 8.2 82
  80 6.5 65
  81 12.3 123
  82 0.63 6
  83 26.4 264
  84 44.4 444
  85 4.4 44
  87 2.5 25
  88 3.3 33
  91 6.4 64
  93 4.4 44
  94 0.61 6
  95 8 80
  96 8.3 83
  97 36 360
  98 6.43 64
  99 5.9 59
  101 8.3 83
  104 2.6 26
  105 0.27 3
  107 5.7 57
  109 3.1 31
  110 7.2 72
  111 0.78 8
  112 6.7 67
  115 9.7 97
  119 2.9 29
  120 0.33 3
  121 9.8 98
  124 11 110
  125 60.2 602
  126 0.54 5
  127 2.9 29
  128 2.4 24
  129 2.4 24
  137 0.26 3
  138 31.3 313
  139 16.2 162
  141 4.4 44
  142 0.83 8
  143 2.4 24
  144 7 70
  148 6.1 61
  149 0.55 6
  156 6.1 61
  157 54.1 541
  158 5.4 54
  166 3.97 40
  167 7.6 76
  170 8.2 82
  171 2.9 29
  180 0.18 2
  198 22.2 222
  199 69.2 692
  200 0.85 9
  231 6.7 67
//