ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008745
RECORD_TITLE: TRIDECANETHIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: TRIDECANETHIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₈S
CH$EXACT_MASS: 216.19117
CH$SMILES: CCCCCCCCCCCCCS
CH$IUPAC: InChI=1S/C13H28S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
CH$LINK: INCHIKEY IPBROXKVGHZHJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8066501

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0a4l-9000000000-b404a156eb62b7742119
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  27 24 240
  28 4.08 41
  29 45.98 460
  30 1.14 11
  35 2.44 24
  39 12.7 127
  40 2.8 28
  41 97.82 978
  42 24.41 244
  43 95.56 956
  44 2.68 27
  45 4.38 44
  46 2.04 20
  47 28.47 285
  48 1.25 13
  49 1.14 11
  53 6.07 61
  54 9.51 95
  55 99.99 999
  56 57.76 578
  57 63.35 634
  58 3.04 30
  59 2.14 21
  60 3.8 38
  61 12.03 120
  62 1.1 11
  65 1.02 10
  67 10.99 110
  68 29.5 295
  69 74.73 747
  70 53.5 535
  71 23.71 237
  72 1.37 14
  73 1.51 15
  81 3.82 38
  82 27.51 275
  83 66.04 660
  84 32.5 325
  85 9.45 95
  87 2.65 27
  88 3.37 34
  89 23.3 233
  90 1.33 13
  91 1.04 10
  95 1.27 13
  96 10.27 103
  97 46.44 464
  98 20.81 208
  99 2.61 26
  101 1.08 11
  103 1.96 20
  110 3.33 33
  111 21.56 216
  112 10.7 107
  113 1.55 16
  124 1.61 16
  125 8.65 87
  126 5.58 56
  139 2.07 21
  140 2.79 28
  153 1.67 17
  154 7.05 71
  155 1 10
  182 10.23 102
  183 1.96 20
  215 1.87 19
  216 21.74 217
  217 3.21 32
  218 1.18 12
//