ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008421
RECORD_TITLE: LAURYL STEARYL 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$NAME: LAURYL STEARYL THIODIPROPIONATE
CH$NAME: DODECYL OCTADECYL 4-THIAHEPTANEDIOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₆H₇₀O₄S
CH$EXACT_MASS: 598.49948
CH$SMILES: C(CCCCCCOC(CCSCCC(OCCCCCCCCCCCCCCCCCC)=O)=O)CCCCC
CH$IUPAC: InChI=1S/C36H70O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-40-36(38)30-34-41-33-29-35(37)39-31-27-25-23-21-14-12-10-8-6-4-2/h3-34H2,1-2H3
CH$LINK: INCHIKEY RRZCFXQTVDJDGF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0065353

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$SPLASH: splash10-0a4l-9300000000-1cbae39ecc46b842cb44
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  27 6.67 67
  28 6.69 67
  29 16.66 167
  41 36.5 365
  42 6.69 67
  43 92.06 921
  44 1.87 19
  54 3.7 37
  55 99.99 999
  56 17.24 172
  57 83.92 839
  58 2.54 25
  60 3 30
  61 4.85 49
  67 6.15 62
  68 7.4 74
  69 35.71 357
  70 9.82 98
  71 37.73 377
  72 1.18 12
  73 15.67 157
  74 4.85 49
  75 2.13 21
  81 6.03 60
  82 9.44 94
  83 26.67 267
  84 7.26 73
  85 20.17 202
  86 0.74 7
  87 4.16 42
  88 4.06 41
  89 26.24 262
  91 0.84 8
  95 4.02 40
  96 5.81 58
  97 17.23 172
  98 4.7 47
  99 4.95 50
  105 13.12 131
  106 9.81 98
  107 7.09 71
  109 2.65 27
  110 2.47 25
  111 7.95 80
  112 2.48 25
  113 4.37 44
  114 6.93 69
  115 3.49 35
  116 1.15 12
  117 2.01 20
  119 6.35 64
  123 1.08 11
  124 1.56 16
  125 3.09 31
  126 1.53 15
  127 3.66 37
  132 18.39 184
  133 6.17 62
  134 3.21 32
  135 1.27 13
  138 0.54 5
  139 1.18 12
  140 0.91 9
  141 1.28 13
  142 8.73 87
  143 44.03 440
  144 3.9 39
  145 2.21 22
  159 3.74 37
  160 4.4 44
  161 30.1 301
  162 2.28 23
  163 1.08 11
  166 2.61 26
  167 0.62 6
  168 1.29 13
  169 1.53 15
  178 38.52 385
  179 9.81 98
  180 2.29 23
  201 1.09 11
  213 0.83 8
  223 1.17 12
  241 2.03 20
  250 0.43 4
  252 0.26 3
  253 0.64 6
  273 2.68 27
  274 1.26 13
  285 0.91 9
  297 0.3 3
  300 1.11 11
  307 0.54 5
  325 2.09 21
  327 0.98 10
  328 1.94 19
  329 7.4 74
  330 1.55 16
  346 11.54 115
  347 3.99 40
  348 0.92 9
  357 0.87 9
  358 0.77 8
  412 0.91 9
  413 2.82 28
  414 0.68 7
  430 4.15 42
  431 1.57 16
  514 2.53 25
  515 0.65 7
  598 6.16 62
  599 2.52 25
  600 0.75 8
  682 0.63 6
//