ACCESSION: MSBNK-MSSJ-MSJ04036
RECORD_TITLE: (((4-Bromophenyl)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 A170721_luo4MB/3aa_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 384.0004.

CH$NAME: (((4-Bromophenyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₉H₁₇BrSSi
CH$EXACT_MASS: 384.000361
CH$SMILES: Brc1ccc(SC[SiH](c2ccccc2)c2ccccc2)cc1
CH$IUPAC: InChI=1S/C19H17BrSSi/c20-16-11-13-17(14-12-16)21-15-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,15H2
CH$LINK: INCHIKEY XNBKPQIHQVCYNW-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 12.71 min

PK$SPLASH: splash10-001i-1901000000-e89a6b23eae77a32f8ec
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  28.006 2.9339 29
  28.985 0.3051 3
  31.99 0.9875 10
  39.024 0.8355 8
  43.001 0.6075 6
  44.981 5.0756 51
  45.987 0.2827 3
  50.017 1.5618 16
  51.024 2.0711 21
  52.032 0.4385 4
  52.985 6.2212 62
  53.989 0.5504 5
  55.001 0.7574 8
  57.989 0.2445 2
  63.024 1.2697 13
  64.031 0.265 3
  65.04 1.52 15
  65.993 0.5332 5
  67.001 1.1478 11
  68.981 1.0096 10
  74.017 0.4057 4
  75.025 1.9618 20
  76.032 2.3708 24
  76.986 0.649 6
  77.04 3.2326 32
  77.993 0.464 5
  78.048 3.0702 31
  79.001 4.9107 49
  79.054 0.3597 4
  80.005 0.554 6
  81.016 0.5619 6
  81.989 0.6296 6
  89.04 1.2281 12
  90.047 0.9199 9
  91.055 5.4119 54
  92.009 0.2644 3
  92.059 0.4292 4
  93.017 3.0625 31
  94.019 0.314 3
  95.016 0.1355 1
  103.002 3.4295 34
  104.007 0.8932 9
  105.017 36.6151 366
  106.019 4.0927 41
  106.896 0.5033 5
  107.016 1.3708 14
  108.005 4.4049 44
  108.894 0.5135 5
  109.011 0.6248 6
  110.002 0.1965 2
  115.056 0.5912 6
  117.017 0.9947 10
  118.024 0.3923 4
  119.032 2.0915 21
  120.037 0.4303 4
  121.013 5.186 52
  122.021 7.0392 70
  123.023 0.7025 7
  124.017 0.3081 3
  128.064 0.3284 3
  129.017 1.505 15
  130.022 0.3245 3
  131.033 1.1813 12
  135.981 0.249 2
  136.989 0.98 10
  139.057 0.2492 2
  143.033 0.3322 3
  148.989 0.2736 3
  149.997 0.8004 8
  151.002 0.2623 3
  151.056 0.4185 4
  152.064 2.0286 20
  153.017 0.398 4
  153.071 0.6174 6
  154.025 0.3033 3
  154.08 0.2802 3
  154.952 0.927 9
  155.033 3.9165 39
  155.957 0.2302 2
  156.035 0.6304 6
  156.949 0.9138 9
  157.047 0.6532 7
  157.956 0.2512 3
  164.064 0.215 2
  165.072 4.1194 41
  166.077 1.0583 11
  167.033 0.5538 6
  167.087 0.8958 9
  168.038 0.1825 2
  168.966 0.6558 7
  169.048 0.2566 3
  170.965 0.598 6
  179.033 1.0257 10
  180.041 4.2908 43
  180.173 0.1343 1
  181.048 25.3766 254
  181.322 0.3803 4
  182.051 4.8689 49
  183.064 100 999
  183.733 0.3188 3
  184.066 17.5108 175
  184.699 0.2182 2
  185.063 4.4056 44
  185.713 0.1324 1
  185.917 0.2546 3
  186.065 0.4568 5
  186.925 0.7404 7
  187.919 0.3074 3
  188.922 0.7739 8
  193.048 0.9753 10
  194.055 0.5464 5
  195.064 5.3734 54
  195.198 0.2361 2
  196.071 10.9437 109
  197.078 12.8152 128
  197.275 0.1223 1
  198.08 2.4311 24
  199.078 0.5717 6
  200.941 1.1284 11
  202.939 1.1348 11
  212.011 0.1885 2
  213.02 1.131 11
  214.026 0.4424 4
  214.901 0.2645 3
  215.035 0.7813 8
  216.038 0.1518 2
  216.898 0.2976 3
  225.021 0.3316 3
  226.028 0.6192 6
  227.036 1.9869 20
  228.041 0.7832 8
  228.908 0.1388 1
  229.042 0.3108 3
  229.906 0.1883 2
  257.08 0.2807 3
  258.959 0.2548 3
  259.093 0.1924 2
  260.967 0.4633 5
  261.966 0.1832 2
  262.972 0.3081 3
  290.929 0.2727 3
  292.941 0.6535 7
  294.944 0.5011 5
  304.074 0.2418 2
  304.945 0.4599 5
  305.081 0.2118 2
  305.95 0.2425 2
  306.946 0.5258 5
  307.948 0.2489 2
  337.004 0.4556 5
  339.003 0.4679 5
  368.977 0.1653 2
  370.977 0.1633 2
  384 12.5218 125
  384.264 0.1219 1
  385.003 3.3825 34
  385.999 13.5599 135
  387.001 3.4906 35
  387.998 1.3233 13
  388.996 0.2591 3
//