ACCESSION: MSBNK-MSSJ-MSJ04026
RECORD_TITLE: (((3-(4-Bromophenyl)propyl)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/144-4_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 426.0473.

CH$NAME: (((3-(4-Bromophenyl)propyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₂H₂₃BrSSi
CH$EXACT_MASS: 426.047311
CH$SMILES: Brc1ccc(CCCSC[SiH](c2ccccc2)c2ccccc2)cc1
CH$IUPAC: InChI=1S/C22H23BrSSi/c23-20-15-13-19(14-16-20)8-7-17-24-18-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-16,25H,7-8,17-18H2
CH$LINK: INCHIKEY XSMCQDOOFOQMOL-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 13.81 min

PK$SPLASH: splash10-001j-1900000000-490b82042cc6395ca183
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  28.006 2.5949 26
  31.99 1.0302 10
  39.024 1.3854 14
  41.04 1.9683 20
  43.001 0.3857 4
  44.981 0.5899 6
  45.989 0.9936 10
  46.996 1.0152 10
  50.016 0.4101 4
  51.024 1.1475 11
  52.032 0.2872 3
  52.986 3.7127 37
  53.989 0.353 4
  55.001 0.5541 6
  61.012 10.4311 104
  61.075 0.1368 1
  62.015 0.4766 5
  63.024 1.098 11
  64.032 0.4632 5
  65.04 1.4044 14
  67.001 0.6544 7
  74.974 0.5843 6
  75.025 0.3819 4
  76.032 0.4086 4
  76.986 0.3694 4
  77.04 2.977 30
  77.993 0.2801 3
  78.048 1.4482 14
  79.002 3.2236 32
  79.055 0.3756 4
  80.005 0.4032 4
  81.017 0.4719 5
  89.041 4.5277 45
  90.048 7.0247 70
  91.056 18.0985 181
  92.06 1.4334 14
  93.017 1.9789 20
  93.069 0.1458 1
  94.019 0.2136 2
  102.049 0.6827 7
  103.002 2.291 23
  103.056 1.0961 11
  104.008 0.5842 6
  104.064 0.8457 8
  105.017 31.5526 315
  106.02 3.6612 37
  107.023 1.2415 12
  108.026 0.1242 1
  115.057 4.2627 43
  116.064 2.4937 25
  117.018 0.578 6
  117.072 10.5052 105
  117.208 0.122 1
  118.025 0.4123 4
  118.079 3.2376 32
  119.033 2.181 22
  119.083 0.295 3
  120.038 0.5627 6
  121.048 0.4145 4
  122.021 0.3862 4
  128.064 0.2908 3
  129.018 0.9542 10
  130.023 0.2283 2
  131.033 1.0083 10
  131.088 0.3148 3
  135.028 0.539 5
  136.99 2.5906 26
  137.994 0.5352 5
  139 0.3499 3
  143.033 0.2332 2
  149.997 0.2628 3
  150.052 0.8301 8
  151.005 4.7994 48
  152.013 21.0572 210
  153.016 3.9102 39
  153.07 0.3941 4
  154.011 1.8352 18
  154.08 0.2797 3
  155.033 2.957 30
  156.035 0.4508 5
  157.049 0.5596 6
  165.021 0.4367 4
  165.072 2.4019 24
  166.078 0.679 7
  167.034 0.4607 5
  167.088 3.3037 33
  168.092 0.4746 5
  168.968 9.9979 100
  169.049 0.3536 4
  169.971 0.7684 8
  170.966 9.7704 98
  171.969 0.756 8
  179.034 0.8019 8
  180.042 3.4378 34
  181.049 26.59 266
  181.319 0.3864 4
  181.976 0.8796 9
  182.052 5.2696 53
  182.983 0.656 7
  183.065 100 999
  183.733 0.3007 3
  183.974 0.899 9
  184.067 17.4392 174
  184.69 0.2109 2
  184.981 0.5945 6
  185.064 4.3756 44
  185.673 0.1269 1
  185.738 0.1203 1
  186.067 0.4768 5
  193.05 0.9758 10
  193.104 0.2099 2
  194.055 0.4786 5
  194.983 0.3524 4
  195.065 13.373 134
  195.197 0.4174 4
  195.99 22.5126 225
  196.072 18.0502 180
  196.686 0.1337 1
  196.993 2.3596 24
  197.079 10.8979 109
  197.988 22.0513 220
  198.08 2.3343 23
  198.264 0.1254 1
  198.992 2.0829 21
  199.079 0.4719 5
  207.035 0.2791 3
  209.081 0.1877 2
  213.021 0.2693 3
  215.037 7.3607 74
  216.039 1.3622 14
  217.035 0.6625 7
  227.038 0.6056 6
  229.052 9.9931 100
  230.058 8.5779 86
  231.058 2.0569 21
  232.057 0.731 7
  256.946 0.3728 4
  257.083 0.8978 9
  258.086 0.212 2
  258.945 0.3543 4
  260.974 0.1978 2
  332.977 0.3822 4
  334.982 0.5433 5
  336.992 0.3219 3
  348 0.2106 2
  348.994 0.1763 2
  350.002 0.2799 3
  378.043 0.9455 9
  379.048 0.3947 4
  380.042 0.996 10
  381.047 0.4037 4
  411.024 0.4421 4
  413.023 0.4568 5
  426.047 5.1831 52
  427.05 1.5542 16
  428.046 5.6163 56
  428.213 0.1202 1
  429.048 1.6113 16
  430.045 0.5795 6
//