ACCESSION: MSBNK-MSSJ-MSJ04033
RECORD_TITLE: (((((1R,4S)-Bicyclo[2.2.1]heptan-2-yl)methyl)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/164-2_i1_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 338.1524.

CH$NAME: (((((1R,4S)-Bicyclo[2.2.1]heptan-2-yl)methyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₁H₂₆SSi
CH$EXACT_MASS: 338.152448
CH$SMILES: c1ccccc1[SiH](CSCC1C[C@@H]2C[C@H]1CC2)c1ccccc1
CH$IUPAC: InChI=1S/C21H26SSi/c1-3-7-20(8-4-1)23(21-9-5-2-6-10-21)16-22-15-19-14-17-11-12-18(19)13-17/h1-10,17-19,23H,11-16H2/t17-,18+,19?/m0/s1
CH$LINK: INCHIKEY FLJSIOKDAGCGNK-PAMZHZACSA-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 12.34 min

PK$SPLASH: splash10-001i-4920000000-fe3016b09eff12a96136
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  27.024 1.4921 15
  28.006 5.5227 55
  28.031 0.324 3
  28.985 0.2632 3
  29.039 2.3523 23
  31.99 2.1758 22
  39.024 3.5726 36
  40.031 0.6313 6
  41.04 12.7471 127
  41.092 0.18 2
  42.044 0.5386 5
  43.001 0.5092 5
  43.055 1.7706 18
  44.981 0.8908 9
  46.996 0.4529 5
  51.024 1.1135 11
  52.031 0.4459 4
  52.985 4.1615 42
  53.04 3.4355 34
  53.988 0.3589 4
  54.048 1.2159 12
  55.001 0.6829 7
  55.056 9.7366 97
  55.114 0.1315 1
  56.06 0.4373 4
  58.997 0.2653 3
  61.012 1.0409 10
  63.024 0.2781 3
  65.04 3.6832 37
  66.048 4.8353 48
  67.001 0.7804 8
  67.056 29.3864 294
  68.06 2.2349 22
  69.071 0.5837 6
  73.012 0.3301 3
  74.973 0.7444 7
  76.986 0.4343 4
  77.04 5.4081 54
  77.994 0.3608 4
  78.047 2.0994 21
  79.001 3.6715 37
  79.056 9.828 98
  79.131 0.1438 1
  80.004 0.4728 5
  80.063 4.4658 45
  81.017 0.6073 6
  81.071 4.0456 40
  82.075 0.3617 4
  85.013 0.4258 4
  87.028 0.2389 2
  89.041 0.6058 6
  90.048 0.4932 5
  91.056 30.0555 300
  92.06 2.7706 28
  93.017 2.5044 25
  93.071 3.3257 33
  94.018 0.2632 3
  94.078 0.7858 8
  95.087 3.9505 39
  96.091 0.3418 3
  97.012 0.2246 2
  103.002 2.6161 26
  104.007 0.6411 6
  105.017 36.482 364
  105.071 1.1598 12
  106.019 4.289 43
  106.079 0.217 2
  107.023 1.4704 15
  107.087 2.0108 20
  108.027 0.1761 2
  108.095 3.1065 31
  109.103 7.11 71
  110.106 0.6541 7
  115.056 0.5895 6
  117.018 0.7167 7
  117.073 0.3175 3
  118.024 0.5144 5
  119.033 3.3406 33
  120.038 0.7433 7
  121.047 0.4845 5
  122.11 0.3249 3
  128.065 0.3309 3
  129.017 1.2005 12
  130.022 0.2991 3
  131.033 1.2341 12
  132.034 0.2188 2
  136.989 4.7276 47
  137.995 1.6697 17
  139.004 1.6131 16
  139.057 0.1947 2
  140.003 0.2709 3
  141.011 0.1622 2
  141.073 0.3914 4
  143.034 0.3247 3
  145.048 0.2586 3
  149.997 0.3801 4
  151.005 7.1514 71
  152.012 41.5888 415
  152.565 0.1393 1
  153.016 7.5818 76
  154.01 3.5414 35
  154.079 0.3855 4
  155.032 3.5368 35
  155.091 4.0824 41
  156.035 0.5597 6
  156.094 0.4912 5
  157.047 0.6976 7
  165.02 1.4585 15
  165.072 2.8576 29
  166.024 0.2868 3
  166.077 0.7108 7
  167.032 0.5813 6
  167.087 1.0175 10
  168.041 0.2053 2
  169.049 0.4819 5
  171.065 0.185 2
  179.033 1.0093 10
  180.041 4.0332 40
  181.049 29.5454 295
  181.315 0.3831 4
  182.052 6.3628 64
  183.064 100 999
  183.548 0.2599 3
  183.734 0.3528 4
  184.067 17.8462 178
  184.684 0.222 2
  185.064 4.5197 45
  186.066 0.5248 5
  191.036 0.2543 3
  193.049 1.5404 15
  194.055 0.7043 7
  195.064 16.6134 166
  195.194 0.4689 5
  196.071 14.658 146
  197.079 20.3689 203
  198.081 3.8736 39
  199.08 0.9547 10
  207.034 0.3725 4
  211.096 0.1841 2
  212.104 0.2268 2
  213.021 0.3836 4
  213.11 0.6162 6
  214.027 0.2207 2
  215.036 24.5737 245
  216.038 4.589 46
  217.034 2.2215 22
  218.036 0.3125 3
  227.037 0.9833 10
  228.041 0.3247 3
  229.052 43.0172 430
  230.057 22.7057 227
  230.35 0.1505 2
  231.056 6.7986 68
  232.058 2.0952 21
  233.061 0.4245 4
  243.067 0.2599 3
  245.083 1.1327 11
  246.085 0.2406 2
  247.096 0.6407 6
  248.101 0.1553 2
  260.106 0.3409 3
  261.114 0.4044 4
  262.119 0.5358 5
  263.123 0.1395 1
  289.141 0.2798 3
  290.149 2.5304 25
  291.153 0.8689 9
  292.154 0.2393 2
  323.129 4.244 42
  324.132 1.1999 12
  325.127 0.4847 5
  337.143 0.481 5
  338.152 8.476 85
  339.155 2.403 24
  340.152 0.9055 9
  341.153 0.1845 2
//