ACCESSION: MSBNK-MSSJ-MSJ04038
RECORD_TITLE: 1-[[(2-Methyloctyl)thio]methyl]-4-[(methylthio)methyl]cyclohexane; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.12.04
AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Yong Luo, Yuanhong Ma, and Zhaomin Hou; J. Am. Chem. Soc. 2018, 140, 114−117. DOI: 10.1021/jacs.7b11245.
COMMENT: Original ID of the mass spectral data is A171018_luo4MB/3y_JACS140_114_i1_ei.xlsx
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 200 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 316.2258.

CH$NAME: 1-[[(2-Methyloctyl)thio]methyl]-4-[(methylthio)methyl]cyclohexane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₈H₃₆S₂
CH$EXACT_MASS: 316.225842
CH$SMILES: CSCC1CCC(CSCC(C)CCCCCC)CC1
CH$IUPAC: InChI=1S/C18H36S2/c1-4-5-6-7-8-16(2)13-20-15-18-11-9-17(10-12-18)14-19-3/h16-18H,4-15H2,1-3H3
CH$LINK: INCHIKEY NLSPBTGXFCJEDZ-UHFFFAOYSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temperature for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 11.63 min

PK$SPLASH: splash10-052f-9400000000-eaab03a122a1057354cf
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
  27.025 9.6687 97
  27.068 0.1991 2
  28.007 2.4753 25
  28.033 1.3704 14
  29.041 24.7075 247
  30.044 0.5182 5
  31.991 1.463 15
  34.997 2.8098 28
  35.328 0.1283 1
  39.025 8.5473 85
  39.055 0.1815 2
  40.033 1.5277 15
  41.041 63.8921 638
  41.168 0.2627 3
  41.325 0.3109 3
  41.39 0.2161 2
  41.556 0.2051 2
  41.614 0.1629 2
  42.048 8.4025 84
  43.057 70.3551 703
  43.182 0.232 2
  43.293 0.2347 2
  43.338 0.2221 2
  43.38 0.3021 3
  43.884 0.159 2
  43.992 0.1947 2
  44.06 2.2719 23
  44.088 0.1683 2
  44.982 6.7761 68
  45.03 0.1409 1
  45.99 2.5098 25
  46.998 8.9125 89
  47.081 0.1837 2
  48.006 1.5118 15
  48.993 0.448 4
  49.014 0.9201 9
  50.017 0.204 2
  51.026 0.5917 6
  52.033 0.3444 3
  53.041 9.44 94
  53.1 0.2254 2
  54.049 7.8498 78
  54.113 0.1727 2
  55.057 53.0829 530
  55.351 0.2056 2
  55.426 0.1788 2
  56.064 13.278 133
  56.129 0.2122 2
  57.073 30.2843 303
  57.182 0.2462 2
  57.991 0.3334 3
  58.076 1.2344 12
  58.998 2.4907 25
  60.005 1.8918 19
  61.013 97.023 969
  61.293 0.2451 2
  61.4 0.3592 4
  61.421 0.261 3
  61.641 0.2605 3
  61.715 0.2084 2
  61.911 0.1788 2
  61.971 0.2248 2
  62.019 5.7633 58
  63.009 4.1489 41
  64.016 0.2501 2
  65.041 4.0908 41
  66.049 3.4963 35
  67.057 52.4682 524
  67.176 0.317 3
  67.417 0.1952 2
  67.459 0.2363 2
  67.722 0.1486 1
  68.063 6.2546 62
  69.072 28.5218 285
  69.137 0.4261 4
  70.079 5.6733 57
  70.46 0.1387 1
  70.998 0.9525 10
  71.088 12.842 128
  71.149 0.1733 2
  71.207 0.2325 2
  72.005 0.629 6
  72.091 0.6301 6
  73.014 3.8818 39
  74.021 3.1097 31
  75.029 4.655 47
  76.035 0.516 5
  77.041 6.435 64
  78.048 2.6321 26
  79.057 42.8889 428
  79.426 0.1864 2
  79.769 0.1524 2
  80.064 12.7093 127
  80.469 0.1689 2
  80.817 0.1936 2
  81.073 21.8774 219
  81.206 0.193 2
  81.551 0.1919 2
  82.079 3.4437 34
  82.148 0.1919 2
  83.088 10.2664 103
  83.13 0.2226 2
  83.173 0.2215 2
  84.005 0.7227 7
  84.095 3.5435 35
  85.014 8.7118 87
  85.104 3.6279 36
  86.02 1.8524 19
  86.107 0.2643 3
  87.029 5.2889 53
  88.036 1.0035 10
  89.045 1.1905 12
  91.057 10.3645 104
  91.428 0.176 2
  92.063 1.548 15
  92.985 0.8724 9
  93.073 29.085 291
  94.08 22.4937 225
  95.088 39.3223 393
  95.485 0.2374 2
  95.993 0.1492 1
  96.092 3.3675 34
  97.014 0.811 8
  97.104 2.7402 27
  98.02 0.3021 3
  98.111 1.3791 14
  99.029 3.0286 30
  100.035 0.7238 7
  101.045 4.3282 43
  102.051 0.9048 9
  103.058 0.5566 6
  104.06 0.1859 2
  105.073 2.8246 28
  106.077 0.4946 5
  107.088 33.1363 331
  107.244 0.2418 2
  108.096 100 999
  108.554 0.2665 3
  108.606 0.2352 2
  108.912 0.1853 2
  108.941 0.2407 2
  108.981 0.1766 2
  109.019 0.2528 3
  109.103 34.2182 342
  109.252 0.3032 3
  109.309 0.2188 2
  110.11 5.9064 59
  110.211 0.1744 2
  111.029 0.2473 2
  111.118 1.1126 11
  112.037 0.2802 3
  112.125 0.482 5
  113.044 4.5761 46
  113.129 0.1788 2
  114.049 0.7063 7
  115.06 1.0156 10
  117.075 0.3356 3
  121.104 0.2418 2
  125.133 0.2533 3
  126.142 1.4197 14
  127.06 3.8084 38
  127.148 0.3109 3
  128.067 0.924 9
  129.074 0.8231 8
  131.095 0.3082 3
  140.068 0.5138 5
  141.076 74.9734 749
  141.602 0.2895 3
  141.663 0.227 2
  142.082 24.1037 241
  142.551 0.1875 2
  142.604 0.1629 2
  142.914 0.221 2
  142.979 0.2029 2
  143.088 7.5016 75
  143.161 0.1958 2
  144.081 1.2442 12
  145.087 0.334 3
  155.091 7.6425 76
  155.19 0.1552 2
  156.098 3.4366 34
  157.106 4.5245 45
  158.114 2.897 29
  159.122 28.5224 285
  160.126 3.1152 31
  161.119 1.1691 12
  171.125 0.1859 2
  173.048 3.0248 30
  173.138 3.6789 37
  174.053 0.3608 4
  174.142 0.4634 5
  175.063 8.3647 84
  176.065 0.8927 9
  177.06 0.7216 7
  183.124 0.408 4
  188.072 0.7057 7
  189.079 19.1328 191
  190.086 32.1333 321
  190.768 0.1974 2
  191.088 5.4375 54
  191.176 0.2599 3
  191.232 0.1974 2
  192.083 2.8581 29
  192.316 0.164 2
  193.087 0.3817 4
  203.094 1.4965 15
  204.101 0.4524 5
  205.089 0.2265 2
  207.035 0.3548 4
  217.111 0.2182 2
  225.083 0.1431 1
  231.126 0.3027 3
  245.127 0.1546 2
  255.214 0.4195 4
  259.154 0.4085 4
  267.219 0.3548 4
  269.231 1.1548 12
  270.236 0.2813 3
  300.805 0.1393 1
  301.202 2.3799 24
  302.207 0.5308 5
  303.204 0.3394 3
  315.217 0.6037 6
  316.226 46.167 461
  316.919 0.1799 2
  316.988 0.2122 2
  317.13 0.1793 2
  317.229 9.6522 96
  317.455 0.142 1
  318.223 4.5662 46
  319.227 0.8384 8
  320.221 0.2544 3
//