ACCESSION: MSBNK-MSSJ-MSJ04031
RECORD_TITLE: ((((4-((Methylthio)methyl)cyclohexyl)methyl)thio)methyl)diphenylsilane; 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, Huai-Long Teng, Can Xue, Masayoshi Nishiura, and Zhaomin Hou; ACS Catal. 2018, 8, 8027−8032. DOI: 10.1021/acscatal.8b02405
COMMENT: Original ID of the mass spectral data is A_170628_luo4MB/164-1_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 386.1558.

CH$NAME: ((((4-((Methylthio)methyl)cyclohexyl)methyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₂H₃₀S₂Si
CH$EXACT_MASS: 386.155819
CH$SMILES: CSCC1CCC(CSC[SiH](c2ccccc2)c2ccccc2)CC1
CH$IUPAC: InChI=1S/C22H30S2Si/c1-23-16-19-12-14-20(15-13-19)17-24-18-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,19-20,25H,12-18H2,1H3
CH$LINK: INCHIKEY KOWPAXFDRZSRRJ-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 7.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 13.74 min

PK$SPLASH: splash10-0560-6911000000-4b455cc1caea2fd312ea
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  27.024 1.5822 16
  28.006 34.5656 345
  28.036 0.6635 7
  28.053 0.7414 7
  28.424 0.424 4
  29.004 0.5034 5
  29.04 2.1505 21
  31.99 13.4065 134
  32.015 0.4053 4
  34.997 1.2995 13
  39.024 1.7842 18
  39.962 0.9779 10
  41.04 7.2751 73
  42.045 0.6375 6
  43.055 2.0943 21
  43.99 1.0428 10
  44.981 1.4438 14
  46.996 1.2159 12
  51.025 0.8856 9
  52.985 2.465 25
  53.04 2.0323 20
  54.048 1.7971 18
  55.056 8.5112 85
  56.061 0.6692 7
  58.074 0.3606 4
  58.873 0.4789 5
  60.004 0.6923 7
  61.012 22.525 225
  61.045 0.4341 4
  61.08 0.4471 4
  62.018 1.2159 12
  63.008 1.1207 11
  65.04 2.0048 20
  66.048 1.0269 10
  67 0.5409 5
  67.056 13.5608 135
  68.062 1.4207 14
  69.071 1.1265 11
  73.01 0.6173 6
  73.047 1.2909 13
  74.018 0.8813 9
  75.028 1.1279 11
  77.04 3.0073 30
  78.048 1.7438 17
  79.001 2.0423 20
  79.056 10.392 104
  80.062 3.0592 31
  81.071 5.0511 50
  82.078 0.7024 7
  85.012 0.6894 7
  87.027 0.8611 9
  89.295 0.4125 4
  91.056 19.5956 196
  92.06 1.8895 19
  93.017 1.402 14
  93.072 7.2708 73
  94.078 4.5967 46
  95.087 5.3871 54
  103.002 1.5765 16
  104.01 0.5971 6
  105.017 21.3538 213
  105.073 1.5895 16
  105.218 0.4313 4
  106.019 2.7087 27
  107.024 1.0443 10
  107.087 5.4737 55
  108.095 21.4648 214
  108.191 0.5567 6
  109.101 7.1223 71
  110.106 0.8899 9
  113.221 0.4356 4
  115.057 0.8986 9
  119.032 2.1246 21
  120.04 0.4918 5
  131.037 0.6476 6
  133.011 0.6216 6
  135.065 0.5351 5
  136.989 2.7015 27
  137.047 0.3606 4
  139.001 0.4918 5
  141.075 18.8297 188
  141.194 0.3909 4
  142.078 1.8188 18
  143.069 0.8495 8
  150.002 0.5091 5
  151.006 3.9419 39
  152.013 22.8971 229
  153.017 4.7539 47
  154.012 2.0597 21
  155.033 2.1159 21
  155.089 1.1726 12
  156.098 5.227 52
  157.05 0.4688 5
  157.105 1.8231 18
  164.21 0.4601 5
  165.021 1.2808 13
  165.072 1.9774 20
  166.016 0.4803 5
  167.036 0.688 7
  167.092 0.6765 7
  173.05 0.4327 4
  180.041 2.3452 23
  181.049 16.3705 164
  181.307 0.4183 4
  182.052 3.727 37
  183.065 62.7301 627
  183.326 0.476 5
  183.563 0.424 4
  184.067 10.6228 106
  184.226 0.3952 4
  185.063 2.7678 28
  193.049 0.838 8
  194.053 0.6072 6
  195.064 8.543 85
  195.191 0.3793 4
  196.071 6.1415 61
  197.079 10.5031 105
  198.082 2.3279 23
  199.077 0.6159 6
  203.093 1.9327 19
  204.088 0.5005 5
  207.035 3.6217 36
  208.036 0.8293 8
  209.032 0.6995 7
  211.717 0.3822 4
  213.872 0.3332 3
  215.037 8.3324 83
  216.038 1.4178 14
  217.034 0.8106 8
  227.04 0.5207 5
  229.052 21.5528 215
  229.19 0.4428 4
  230.057 7.7598 78
  230.133 0.551 6
  231.059 3.6924 37
  232.058 0.9375 9
  243.362 0.4168 4
  243.952 0.3981 4
  245.081 0.4543 5
  253.024 0.6188 6
  261.023 0.6462 6
  276.05 0.9736 10
  281.05 1.5794 16
  283.063 0.4846 5
  293.088 0.4168 4
  306.63 0.3966 4
  321.486 0.3591 4
  323.128 4.7842 48
  324.13 1.4654 15
  325.141 2.0438 20
  326.148 0.7284 7
  339.161 5.5645 56
  340.159 1.8347 18
  341.156 0.6087 6
  371.133 6.4631 65
  372.136 2.0986 21
  373.128 1.1034 11
  386.156 5.3251 53
  387.158 1.7193 17
  388.158 0.8539 9
//