ACCESSION: MSBNK-MSSJ-MSJ04021
RECORD_TITLE: (((3,7-Dimethyloctyl)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/143-1_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 370.2150.

CH$NAME: (((3,7-Dimethyloctyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₃H₃₄SSi
CH$EXACT_MASS: 370.215048
CH$SMILES: CC(CCSC[SiH](c1ccccc1)c1ccccc1)CCCC(C)C
CH$IUPAC: InChI=1S/C23H34SSi/c1-20(2)11-10-12-21(3)17-18-24-19-25(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-9,13-16,20-21,25H,10-12,17-19H2,1-3H3
CH$LINK: INCHIKEY MDLZMJMEGPIASM-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 12.32 min

PK$SPLASH: splash10-001i-3920000000-d4e67f7d85b8c372166e
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  27.024 1.9908 20
  28.006 2.1257 21
  28.031 0.2881 3
  29.039 5.6316 56
  31.99 0.8499 8
  39.024 1.3417 13
  41.04 14.3508 143
  41.092 0.1633 2
  42.047 1.4429 14
  43.001 0.398 4
  43.055 25.222 252
  43.148 0.134 1
  44.059 0.8434 8
  44.981 0.4677 5
  45.988 0.3983 4
  46.996 0.7305 7
  51.024 0.5132 5
  52.985 2.7339 27
  53.04 0.7678 8
  53.988 0.2381 2
  54.047 0.3422 3
  55.001 0.4245 4
  55.056 12.5664 126
  55.115 0.1396 1
  56.063 4.7093 47
  57.071 9.171 92
  58.075 0.4035 4
  58.996 0.3368 3
  60.004 0.6115 6
  61.012 4.1319 41
  65.04 0.89 9
  67.001 0.5245 5
  67.056 1.1221 11
  68.063 0.6216 6
  69.071 7.7884 78
  70.079 5.4955 55
  71.087 2.9192 29
  74.973 0.878 9
  75.027 0.3298 3
  76.986 0.278 3
  77.04 1.7652 18
  78.048 0.8336 8
  79.001 2.4135 24
  79.056 0.619 6
  80.005 0.2915 3
  81.017 0.3788 4
  81.071 1.394 14
  82.078 0.4907 5
  83.087 4.6641 47
  84.094 1.1964 12
  85.102 0.7998 8
  87.028 0.2978 3
  89.04 0.3672 4
  90.048 0.3561 4
  91.056 26.053 260
  91.189 0.1365 1
  92.06 2.1959 22
  93.017 2.0996 21
  93.07 0.3376 3
  94.019 0.2419 2
  95.087 0.8424 8
  97.103 1.2758 13
  101.044 0.5208 5
  103.002 1.7553 18
  104.007 0.4683 5
  105.017 28.9869 290
  105.072 0.9277 9
  106.02 3.5571 36
  107.025 1.2615 13
  108.031 0.1494 1
  111.118 0.7008 7
  112.125 0.2678 3
  115.058 0.5593 6
  117.018 0.5752 6
  118.024 0.447 4
  119.033 3.1649 32
  120.038 0.825 8
  121.048 0.7952 8
  129.018 0.9526 10
  130.022 0.2331 2
  131.033 1.0163 10
  136.99 4.4744 45
  137.996 1.601 16
  139.002 0.8909 9
  139.998 0.1585 2
  140.158 0.3776 4
  143.034 0.3776 4
  145.049 0.3512 4
  149.997 0.337 3
  151.005 7.0041 70
  152.013 60.6267 606
  152.252 0.1351 1
  152.555 0.1565 2
  152.621 0.1638 2
  153.016 10.4495 104
  154.01 5.2531 52
  154.079 0.3587 4
  155.032 2.5986 26
  156.035 0.4271 4
  157.048 0.5646 6
  165.021 2.4419 24
  165.072 2.4121 24
  166.024 0.4247 4
  166.078 0.6275 6
  167.031 0.5999 6
  167.088 0.9949 10
  168.039 0.172 2
  169.048 0.2933 3
  171.066 0.2347 2
  179.035 0.8041 8
  180.041 3.0791 31
  181.049 24.9959 250
  181.318 0.3604 4
  182.053 5.5673 56
  183.064 100 999
  183.736 0.3032 3
  184.067 18.0022 180
  184.696 0.2019 2
  185.064 4.5543 45
  185.706 0.1219 1
  186.066 0.5054 5
  187.153 6.2115 62
  188.157 0.8447 8
  189.151 0.2834 3
  193.049 1.2858 13
  194.055 0.6028 6
  195.064 15.8122 158
  195.195 0.4034 4
  196.071 13.7984 138
  197.079 16.5011 165
  198.081 3.2132 32
  199.08 0.7799 8
  207.066 0.2566 3
  213.021 0.335 3
  215.036 24.1597 241
  216.039 4.5168 45
  216.135 0.1644 2
  217.034 2.1422 21
  218.036 0.3279 3
  227.037 0.8664 9
  228.04 0.2219 2
  229.052 36.7964 368
  230.058 29.0215 290
  230.818 0.1253 1
  231.058 7.8025 78
  232.057 2.6147 26
  233.058 0.4967 5
  241.053 0.249 2
  244.165 1.0382 10
  245.168 0.2693 3
  257.083 0.4181 4
  277.146 0.9 9
  278.148 0.218 2
  279.159 0.6305 6
  291.161 0.2843 3
  299.13 0.5541 6
  313.147 0.2136 2
  322.211 0.5148 5
  323.217 0.5514 6
  327.161 0.3825 4
  355.192 5.8258 58
  356.195 1.8024 18
  357.192 0.6583 7
  369.207 0.3411 3
  370.215 5.2226 52
  371.218 1.6451 16
  372.215 0.6306 6
//