ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008420
RECORD_TITLE: DISTEARYL 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$NAME: DISTEARYL THIODIPROPIONATE
CH$NAME: DIOCTADECYL 4-THIAHEPTANEDIOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₂H₈₂O₄S
CH$EXACT_MASS: 682.59338
CH$SMILES: C(CCCCCCCCCCCCOC(=O)CCSCCC(OCCCCCCCCCCCCCCCCCC)=O)CCCCC
CH$IUPAC: InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
CH$LINK: INCHIKEY PWWSSIYVTQUJQQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3027299

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$SPLASH: splash10-0a4l-9300000000-6d0ffc6c3a5332c170ff
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  27 5.49 55
  28 11.36 114
  29 16.99 170
  41 31.93 319
  42 7.65 77
  43 79.61 796
  44 1.63 16
  54 3.56 36
  55 99.99 999
  56 20.19 202
  57 80.36 804
  58 2.63 26
  60 1.49 15
  61 6.57 66
  67 7.01 70
  68 9.43 94
  69 36.55 366
  70 14 140
  71 42.55 426
  72 1.82 18
  73 19.76 198
  74 3.06 31
  75 1.15 12
  81 6.2 62
  82 11.07 111
  83 35.61 356
  84 7.99 80
  85 21.94 219
  86 0.76 8
  87 2.21 22
  88 6.18 62
  89 24.34 243
  95 4.81 48
  96 6.45 65
  97 22.73 227
  98 5.48 55
  99 5.5 55
  105 7.03 70
  106 19.33 193
  107 10.71 107
  109 2.42 24
  110 3.47 35
  111 10.91 109
  112 3.04 30
  113 6.18 62
  114 4.91 49
  115 3.15 32
  117 1.23 12
  119 4.73 47
  123 1.53 15
  124 1.9 19
  125 5.61 56
  126 1.93 19
  127 5.64 56
  128 0.62 6
  132 10.2 102
  133 4.4 44
  134 1.74 17
  135 0.55 6
  137 0.52 5
  138 0.87 9
  139 2.25 23
  140 1.27 13
  141 2.69 27
  142 4.97 50
  143 36.02 360
  144 3.1 31
  145 1.81 18
  153 1.21 12
  154 0.47 5
  155 0.86 9
  159 1.51 15
  160 2.96 30
  161 21.21 212
  162 1.33 13
  163 0.94 9
  169 0.65 7
  178 25.64 256
  179 6.73 67
  180 2.03 20
  224 0.5 5
  250 1.42 14
  252 1.71 17
  253 1.98 20
  285 2.74 27
  297 0.78 8
  307 1.33 13
  324 0.46 5
  325 4.82 48
  326 0.84 8
  357 2.25 23
  358 1.2 12
  359 0.19 2
  384 0.35 4
  411 0.6 6
  412 2.02 20
  413 5.01 50
  414 1.31 13
  430 8.24 82
  431 3.33 33
  432 0.85 9
  682 8.11 81
  683 3.76 38
  684 1.25 13
//