ACCESSION: MSBNK-MSSJ-MSJ04035
RECORD_TITLE: (((Cyclohexylmethyl)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/164-3_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 326.1524.

CH$NAME: (((Cyclohexylmethyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₀H₂₆SSi
CH$EXACT_MASS: 326.152448
CH$SMILES: c1cccc(c1)[SiH](CSCC1CCCCC1)c1ccccc1
CH$IUPAC: InChI=1S/C20H26SSi/c1-4-10-18(11-5-1)16-21-17-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h2-3,6-9,12-15,18,22H,1,4-5,10-11,16-17H2
CH$LINK: INCHIKEY FNMUOOWTHRDKLA-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 12.06 min

PK$SPLASH: splash10-001i-3920000000-1990002091d313381db2
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  27.024 1.7539 18
  28.006 2.2004 22
  28.031 0.4043 4
  29.039 3.8033 38
  31.99 0.8276 8
  39.024 3.2463 32
  40.031 0.4232 4
  41.04 14.0567 140
  41.088 0.1549 2
  42.045 0.6784 7
  43.001 0.5771 6
  43.055 2.8876 29
  44.981 0.6919 7
  46.996 0.5187 5
  51.024 0.9957 10
  52.032 0.3178 3
  52.985 4.6228 46
  53.04 2.3654 24
  53.989 0.3965 4
  54.047 1.9723 20
  55.001 0.695 7
  55.055 31.1218 311
  56.059 1.4731 15
  61.012 2.7342 27
  63.025 0.2503 3
  65.04 1.8537 19
  65.994 0.307 3
  66.047 0.396 4
  67.001 0.8965 9
  67.056 4.8697 49
  68.063 1.4632 15
  69.071 1.4634 15
  74.973 1.0547 11
  76.986 0.445 4
  77.04 3.5268 35
  77.993 0.287 3
  78.047 1.2622 13
  79.001 3.9643 40
  79.056 1.719 17
  80.005 0.4964 5
  80.062 0.3408 3
  81.017 0.592 6
  81.071 3.7238 37
  82.077 0.5088 5
  83.088 1.1283 11
  89.04 0.5325 5
  90.048 0.5039 5
  91.056 28.9697 289
  92.06 2.6176 26
  93.017 2.9488 29
  93.071 0.9286 9
  94.019 0.3203 3
  94.078 0.4325 4
  95.028 0.1517 2
  95.087 6.2064 62
  96.094 2.1655 22
  97.102 2.0098 20
  103.001 2.7236 27
  104.007 0.7231 7
  105.017 38.0788 380
  106.019 4.6693 47
  107.023 1.5447 15
  108.03 0.162 2
  115.056 0.4957 5
  117.017 0.791 8
  118.024 0.5596 6
  119.033 3.4702 35
  120.038 0.9224 9
  121.047 0.6379 6
  128.065 0.3785 4
  129.017 1.2183 12
  129.072 0.1792 2
  130.022 0.2849 3
  131.033 1.2525 13
  136.989 5.9665 60
  137.994 1.6046 16
  139.003 1.7918 18
  140.004 0.24 2
  141.007 0.1568 2
  143.033 0.3238 3
  143.091 1.6208 16
  144.094 0.2179 2
  149.997 0.3107 3
  151.005 6.1577 62
  152.012 62.4394 624
  152.623 0.1747 2
  153.016 11.137 111
  154.01 5.4588 55
  154.079 0.4592 5
  155.032 3.749 37
  156.035 0.5971 6
  157.048 0.733 7
  165.021 1.2865 13
  165.072 2.9465 29
  166.024 0.2683 3
  166.077 0.7563 8
  167.032 0.6152 6
  167.087 1.1439 11
  168.038 0.2078 2
  169.049 0.4553 5
  172.126 0.245 2
  179.033 0.8403 8
  180.041 4.1625 42
  181.049 29.7491 297
  181.318 0.404 4
  182.052 6.6678 67
  183.064 100 999
  183.733 0.3177 3
  184.067 18.0738 181
  184.692 0.1989 2
  185.064 4.502 45
  185.724 0.129 1
  186.066 0.4909 5
  193.049 1.535 15
  194.054 0.6839 7
  195.064 15.0587 150
  195.194 0.4044 4
  196.071 12.0844 121
  197.079 17.1171 171
  198.081 3.252 32
  199.079 0.8068 8
  200.101 0.6008 6
  201.108 0.2112 2
  213.021 0.3359 3
  215.036 27.6264 276
  216.038 5.1496 51
  216.15 0.1142 1
  217.034 2.4472 24
  218.036 0.3728 4
  227.037 0.705 7
  229.052 33.5209 335
  230.058 30.0205 300
  231.061 10.4893 105
  231.28 0.1245 1
  232.059 3.129 31
  233.068 0.899 9
  234.072 0.1467 1
  235.098 0.5602 6
  249.114 0.3548 4
  278.149 1.144 11
  279.153 0.4426 4
  311.13 3.7147 37
  312.133 0.9865 10
  313.128 0.4142 4
  325.145 0.441 4
  326.152 7.3215 73
  327.155 2.1058 21
  328.152 0.8085 8
//