ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003566
RECORD_TITLE: DI-STEARYL THIO-DI-PROPIONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: DI-STEARYL THIO-DI-PROPIONATE
CH$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$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4l-9200000000-d33ac376628f6852f7bc
PK$NUM_PEAK: 66
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
  54 3.56 36
  55 99.99 999
  56 20.19 202
  57 80.36 804
  58 2.63 26
  61 6.57 66
  67 7.01 70
  68 9.43 94
  69 36.55 366
  70 14 140
  71 42.55 426
  73 19.76 198
  74 3.06 31
  81 6.2 62
  82 11.07 111
  83 35.61 356
  84 7.99 80
  85 21.94 219
  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
  119 4.73 47
  125 5.61 56
  127 5.64 56
  132 10.2 102
  133 4.4 44
  139 2.25 23
  141 2.69 27
  142 4.97 50
  143 36.02 360
  144 3.1 31
  160 2.96 30
  161 21.21 212
  178 25.64 256
  179 6.73 67
  180 2.03 20
  285 2.74 27
  325 4.82 48
  357 2.25 23
  412 2.02 20
  413 5.01 50
  430 8.24 82
  431 3.33 33
  682 8.11 81
  683 3.76 38
//