ACCESSION: MSBNK-MSSJ-MSJ04023
RECORD_TITLE: ((Cycloheptylthio)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/143-3_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$NAME: ((Cycloheptylthio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₀H₂₆SSi
CH$EXACT_MASS: 326.152448
CH$SMILES: c1cccc(c1)[SiH](CSC1CCCCCC1)c1ccccc1
CH$IUPAC: InChI=1S/C20H26SSi/c1-2-6-12-18(11-5-1)21-17-22(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h3-4,7-10,13-16,18,22H,1-2,5-6,11-12,17H2
CH$LINK: INCHIKEY RQKNKRAZXNDIEY-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 12.17 min

PK$SPLASH: splash10-001i-4910000000-7a2981d3032275cd01d5
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  27.024 1.847 18
  28.006 1.8784 19
  28.031 0.357 4
  29.039 3.7225 37
  31.99 0.7515 8
  39.024 3.1897 32
  40.031 0.4221 4
  41.04 12.2541 122
  41.091 0.1375 1
  42.045 0.7252 7
  43.001 0.4048 4
  43.055 3.6939 37
  44.981 0.9505 9
  46.996 0.4648 5
  51.024 0.8674 9
  52.031 0.2415 2
  52.985 3.695 37
  53.04 2.1024 21
  53.988 0.326 3
  54.048 2.3935 24
  55.001 0.595 6
  55.055 42.2143 422
  56.059 2.0105 20
  57.071 0.2723 3
  61.012 0.2717 3
  65.04 1.6428 16
  66.047 0.5174 5
  67.001 0.6089 6
  67.056 4.724 47
  68.063 1.9332 19
  69.071 2.7203 27
  74.973 0.8278 8
  76.986 0.3445 3
  77.04 2.9964 30
  77.993 0.2589 3
  78.047 1.2494 12
  79.001 3.2548 33
  79.056 1.2865 13
  80.004 0.3973 4
  80.063 0.3054 3
  81.017 0.497 5
  81.071 3.9313 39
  82.079 3.4261 34
  83.083 0.2699 3
  87.028 0.2297 2
  89.041 0.517 5
  90.048 0.4373 4
  91.056 19.4626 194
  92.06 1.8286 18
  93.017 1.9522 20
  93.071 0.6131 6
  95.087 3.3759 34
  96.094 1.3926 14
  97.103 4.8657 49
  98.106 0.3982 4
  103.002 2.1669 22
  104.007 0.572 6
  105.017 30.7032 307
  106.019 3.7187 37
  107.024 1.2669 13
  110.11 0.7727 8
  115.056 0.4624 5
  117.018 0.5456 5
  117.071 0.2815 3
  118.023 0.2917 3
  119.033 2.1971 22
  120.038 0.4625 5
  121.047 0.337 3
  128.066 0.8205 8
  129.017 1.0313 10
  129.073 0.3833 4
  130.022 0.2363 2
  131.033 0.9836 10
  136.989 5.4847 55
  137.996 5.3172 53
  139.003 2.9502 29
  139.998 0.5692 6
  141.002 0.2256 2
  143.033 0.2725 3
  143.09 2.77 28
  144.094 0.2978 3
  148.99 0.2427 2
  149.997 0.4639 5
  151.005 9.6568 96
  152.012 43.5754 435
  152.558 0.1293 1
  153.015 8.1059 81
  154.01 3.8015 38
  154.078 0.3524 4
  155.032 3.0685 31
  156.035 0.4961 5
  157.047 0.5613 6
  165.072 2.0091 20
  166.077 0.4923 5
  167.033 0.386 4
  167.087 0.6712 7
  169.048 0.2584 3
  170.057 0.1945 2
  179.033 0.6803 7
  180.041 3.4288 34
  181.049 22.4665 224
  181.318 0.3388 3
  182.052 5.0933 51
  183.064 100 999
  183.735 0.3087 3
  184.066 17.9451 179
  184.695 0.203 2
  185.063 4.4724 45
  185.714 0.1206 1
  186.066 0.4798 5
  193.048 0.8836 9
  194.054 0.4484 4
  195.064 12.0764 121
  196.071 8.7651 88
  197.079 16.2565 162
  198.081 3.0364 30
  199.079 0.7248 7
  213.02 0.3907 4
  214.027 0.2755 3
  215.036 23.3203 233
  216.038 4.3389 43
  217.034 2.0719 21
  218.035 0.3283 3
  227.036 1.0782 11
  228.04 0.2874 3
  229.051 9.9826 100
  230.058 19.0704 191
  231.064 8.8256 88
  232.061 2.4355 24
  233.063 0.7354 7
  235.097 0.2641 3
  278.149 0.2673 3
  311.129 1.5026 15
  312.132 0.3978 4
  326.152 6.7307 67
  326.293 0.1218 1
  327.155 1.8769 19
  328.152 0.7323 7
//