ACCESSION: MSBNK-MSSJ-MSJ04032
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_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 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 11.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 13.78 min

PK$SPLASH: splash10-0560-5910000000-0022e965ec699983e606
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
  20.006 0.3268 3
  27.024 1.7236 17
  28.006 31.888 319
  28.031 0.6682 7
  29.039 3.1276 31
  31.99 12.4196 124
  34.996 1.3192 13
  39.024 2.7849 28
  39.963 0.9042 9
  40.032 0.4508 5
  41.04 11.2151 112
  42.044 0.712 7
  42.743 0.2678 3
  43 0.5907 6
  43.055 2.9069 29
  43.113 0.36 4
  43.991 0.8598 9
  44.981 1.9562 20
  45.987 0.8167 8
  46.996 2.23 22
  48.006 0.4892 5
  49.011 0.4627 5
  51.024 1.062 11
  52.032 0.5283 5
  52.985 3.4147 34
  53.04 3.7965 38
  53.991 0.4249 4
  54.048 2.8134 28
  55.056 13.4425 134
  55.105 0.3136 3
  56.06 0.8273 8
  58.996 0.7451 7
  60.004 0.594 6
  61.012 35.0547 350
  61.077 0.5761 6
  61.124 0.3533 4
  62.016 1.3709 14
  63.008 1.8091 18
  65.04 2.8651 29
  66.047 1.3702 14
  67.003 0.7338 7
  67.056 23.2449 232
  67.101 0.5323 5
  68.061 2.3381 23
  69.071 1.644 16
  70.993 0.3381 3
  71.633 0.293 3
  73.013 0.8856 9
  73.048 1.3232 13
  74.019 1.1541 12
  74.975 0.8704 9
  75.027 1.2556 13
  76.987 0.4163 4
  77.04 4.6874 47
  78.047 2.5602 26
  79.001 3.1608 32
  79.056 15.6361 156
  80.007 0.3977 4
  80.063 4.7696 48
  81.016 0.5264 5
  81.072 6.9778 70
  82.077 0.653 7
  83.088 0.4514 5
  84.962 0.3779 4
  85.013 1.1966 12
  87.027 1.8336 18
  89.04 0.7358 7
  90.047 0.6351 6
  91.056 29.8601 298
  91.181 0.2957 3
  92.06 2.9354 29
  93.017 2.3951 24
  93.071 12.1187 121
  94.078 3.9642 40
  95.087 8.9871 90
  96.003 0.3944 4
  96.091 0.7166 7
  99.026 0.7305 7
  101.043 0.58 6
  102.051 1.0375 10
  103.001 2.0259 20
  104.007 0.7372 7
  104.063 0.4395 4
  105.017 32.995 330
  105.072 2.403 24
  106.019 4.0557 41
  106.078 0.6086 6
  107.024 1.3676 14
  107.087 9.9967 100
  108.095 50.2585 502
  108.583 0.354 4
  108.946 0.2778 3
  109.102 13.7753 138
  110.106 1.2237 12
  113.044 0.3964 4
  115.057 0.6616 7
  117.02 0.7743 8
  117.072 0.4813 5
  118.03 0.478 5
  119.033 3.2171 32
  120.038 0.9917 10
  121.048 0.94 9
  122.113 0.5118 5
  128.063 0.348 3
  129.018 1.0109 10
  131.033 1.3232 13
  133.018 0.4886 5
  135.066 0.411 4
  136.989 3.9304 39
  137.992 0.7902 8
  138.997 0.6497 6
  141.075 23.7355 237
  142.079 2.4833 25
  143.071 1.1263 11
  147.067 0.3977 4
  149.996 0.5476 5
  151.005 5.3603 54
  151.056 0.3109 3
  152.013 31.3928 314
  152.155 0.3533 4
  153.017 7.7912 78
  153.072 0.6742 7
  154.011 2.9864 30
  155.033 3.0434 30
  155.091 1.8223 18
  156.034 0.5462 5
  156.098 14.8499 148
  156.184 0.4044 4
  156.242 0.3639 4
  157.047 0.82 8
  157.102 2.4945 25
  158.094 0.9049 9
  165.021 1.8064 18
  165.073 2.6994 27
  166.076 0.7491 7
  167.033 0.9798 10
  167.087 1.0786 11
  169.05 0.5118 5
  179.033 0.7358 7
  180.041 3.463 35
  181.049 27.0454 270
  181.329 0.4461 4
  182.052 5.8966 59
  183.065 100 999
  183.676 0.4229 4
  183.753 0.3719 4
  184.067 17.8866 179
  184.284 0.4687 5
  184.637 0.3798 4
  184.706 0.295 3
  184.793 0.2797 3
  185.064 4.4952 45
  185.148 0.3301 3
  186.065 0.5668 6
  191.002 0.5966 6
  193.048 1.4047 14
  194.053 0.6702 7
  195.064 13.4843 135
  195.197 0.462 5
  196.071 9.5366 95
  196.173 0.5224 5
  197.079 20.9678 209
  198.082 4.1803 42
  199.082 1.1435 11
  203.091 0.6874 7
  207.035 3.3623 34
  208.037 0.767 8
  209.031 0.5542 6
  213.021 0.5423 5
  214.022 0.3586 4
  215.036 9.7985 98
  215.134 0.3348 3
  216.039 1.9655 20
  217.035 1.0202 10
  227.036 0.9997 10
  229.052 34.7179 347
  229.271 0.3235 3
  230.057 11.7779 118
  231.06 6.0245 60
  232.058 1.4511 14
  233.057 0.5038 5
  244.077 0.3175 3
  247.096 0.6099 6
  253.015 0.4581 5
  261.114 12.586 126
  261.251 0.2771 3
  262.116 2.7358 27
  263.113 1.3258 13
  276.046 2.4322 24
  277.048 0.6748 7
  278.05 0.468 5
  281.053 1.3682 14
  282.05 0.5602 6
  323.129 1.0805 11
  324.134 0.4495 4
  325.146 0.8154 8
  326.154 0.3739 4
  338.15 0.7623 8
  339.16 8.4601 85
  339.317 0.2731 3
  340.163 2.4846 25
  341.014 0.3262 3
  341.16 0.9811 10
  355.076 0.287 3
  371.133 1.5658 16
  372.137 0.5847 6
  373.128 0.3991 4
  385.144 0.405 4
  386.156 10.1326 101
  386.951 0.2592 3
  387.158 3.2562 33
  388.154 1.5618 16
  389.153 0.5058 5
//