ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008418
RECORD_TITLE: DILAURYL THIODIPROPIONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UBE SCIENTIFIC ANALYSIS LABORATORY
LICENSE: CC BY-NC-SA

CH$NAME: DILAURYL THIODIPROPIONATE
CH$NAME: DIDODECYL 4-THIAHEPTANEDIOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₅₈O₄S
CH$EXACT_MASS: 514.40558
CH$SMILES: C(CCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC)CCCC
CH$IUPAC: InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
CH$LINK: INCHIKEY GHKOFFNLGXMVNJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2026999

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4l-9300000000-d1a5053622e30ea63f58
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  27 6.42 64
  28 7.17 72
  29 19.57 196
  41 40.56 406
  42 7.63 76
  43 89.9 899
  54 2.12 21
  55 99.99 999
  56 15.61 156
  57 71.59 716
  60 2.31 23
  61 2.65 27
  67 3.78 38
  68 5.17 52
  69 31.11 311
  70 8.99 90
  71 33.34 333
  73 12.69 127
  74 4.98 50
  75 1.86 19
  81 4.78 48
  82 7.76 78
  83 18.77 188
  84 5.63 56
  85 16.81 168
  87 3.82 38
  88 3.92 39
  89 24.37 244
  95 3.41 34
  96 4.24 42
  97 10.87 109
  98 3.47 35
  99 3.48 35
  105 14.79 148
  106 7.02 70
  107 4.36 44
  109 1.65 17
  110 1.16 12
  111 5.23 52
  112 1.11 11
  113 2.74 27
  114 8.72 87
  115 4.02 40
  117 1.11 11
  119 6.4 64
  125 1.06 11
  127 2.19 22
  132 24.95 250
  133 5.91 59
  134 3.61 36
  142 10.46 105
  143 37.99 380
  144 3.85 39
  145 1.89 19
  159 4.72 47
  160 5.63 56
  161 28.36 284
  162 1.26 13
  166 4.04 40
  168 2.27 23
  169 1.13 11
  178 39.78 398
  179 9.94 99
  180 2.25 23
  201 1.79 18
  213 1.35 14
  223 1.44 14
  241 3.24 32
  273 4.71 47
  274 2.86 29
  300 2.04 20
  327 1.71 17
  328 3.29 33
  329 11.98 120
  330 2.43 24
  346 16.65 167
  347 6 60
  348 1.1 11
  514 13.78 138
  515 4.69 47
  516 1.16 12
//