ACCESSION: MSBNK-MSSJ-MSJ04039
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_i2_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 11.65 min

PK$SPLASH: splash10-052f-9500000000-72486f3b77aba0ad95b9
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  27.025 6.2308 62
  28.008 0.5667 6
  28.033 0.8264 8
  29.041 16.5165 165
  30.044 0.3411 3
  31.991 0.3277 3
  34.997 1.7728 18
  39.026 5.388 54
  40.033 1.0044 10
  41.041 42.7243 427
  41.327 0.1485 1
  42.048 5.5969 56
  43.057 49.3669 493
  43.345 0.131 1
  44.06 1.5382 15
  44.982 4.5651 46
  45.99 1.5968 16
  46.998 5.9323 59
  48.006 0.8075 8
  49.014 0.454 5
  51.026 0.3508 4
  53.041 6.1361 61
  54.049 4.9311 49
  55.057 35.51 355
  56.064 7.713 77
  57.073 24.2037 242
  57.176 0.1281 1
  58.076 0.9926 10
  58.998 1.6576 17
  60.006 1.2275 12
  61.013 61.3647 613
  61.164 0.1201 1
  61.355 0.136 1
  61.398 0.1791 2
  62.018 2.4225 24
  63.009 2.6257 26
  65.041 2.6732 27
  66.049 1.7489 17
  67.057 39.7122 397
  68.063 4.3755 44
  69.073 18.497 185
  70.079 2.8676 29
  70.998 0.5519 6
  71.088 14.8732 149
  72.006 0.4651 5
  72.092 0.759 8
  73.014 2.4148 24
  74.021 1.6515 16
  75.029 2.7822 28
  77.042 4.2562 43
  78.049 1.724 17
  79.057 27.3663 273
  80.064 9.3935 94
  81.073 13.2903 133
  82.078 1.3718 14
  83.088 6.2372 62
  84.095 1.4505 14
  85.014 3.34 33
  85.104 6.1651 62
  86.021 0.7194 7
  86.107 0.409 4
  87.029 3.3723 34
  88.036 0.476 5
  89.045 0.8142 8
  91.057 7.3305 73
  92.063 1.2135 12
  93.073 27.9161 279
  94.079 5.037 50
  95.088 15.9765 160
  95.49 0.1169 1
  96.092 1.264 13
  97.014 0.5733 6
  97.104 0.959 10
  98.111 0.3849 4
  99.03 1.6379 16
  100.036 0.3299 3
  101.045 1.9829 20
  102.052 0.7018 7
  103.059 0.3704 4
  105.073 2.0727 21
  106.078 0.3372 3
  107.088 17.9555 179
  108.096 100 999
  108.608 0.2619 3
  109.103 55.3731 553
  110.107 4.415 44
  111.117 0.4178 4
  113.044 2.5094 25
  114.049 0.2613 3
  115.06 0.5607 6
  125.135 0.2061 2
  126.143 0.2655 3
  127.061 0.7661 8
  128.068 0.2845 3
  129.076 0.3353 3
  141.076 33.6616 336
  142.083 79.6819 796
  142.671 0.2248 2
  143.089 14.7555 147
  143.521 0.1328 1
  144.081 3.675 37
  145.086 0.5994 6
  155.092 2.2038 22
  156.099 10.6139 106
  157.107 7.269 73
  157.209 0.125 1
  158.113 3.1436 31
  159.122 2.2775 23
  160.122 0.2718 3
  171.123 0.4284 4
  173.138 3.2165 32
  174.142 0.3504 4
  183.123 0.3505 4
  189.079 0.2423 2
  191.095 0.2113 2
  203.094 0.2818 3
  231.125 0.2193 2
  267.217 0.1882 2
  268.223 1.5722 16
  269.231 37.0102 370
  270.234 6.8579 69
  271.23 2.0694 21
  272.232 0.3213 3
  315.218 0.2432 2
  316.226 6.0366 60
  317.229 1.2399 12
  318.223 0.6148 6
//