ACCESSION: MSBNK-MSSJ-MSJ04034
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_i2_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 12.37 min

PK$SPLASH: splash10-001i-3920000000-6645ffeb8f0264ccdcb5
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  27.024 1.3781 14
  28.006 1.9702 20
  28.031 0.2307 2
  29.039 2.1885 22
  31.99 0.7299 7
  39.024 3.4193 34
  40.031 0.566 6
  41.04 11.8874 119
  41.093 0.1255 1
  42.045 0.5114 5
  43.001 0.4816 5
  43.055 1.7496 17
  44.98 0.8336 8
  46.996 0.4441 4
  51.024 1.0041 10
  52.032 0.4032 4
  52.985 3.8894 39
  53.04 3.2434 32
  53.988 0.3188 3
  54.047 1.0595 11
  55.001 0.5932 6
  55.055 9.2483 92
  56.059 0.3952 4
  61.012 0.5652 6
  65.04 3.5382 35
  66.047 5.1873 52
  67.001 0.7294 7
  67.056 27.8263 278
  68.061 2.1154 21
  69.071 0.5166 5
  73.012 0.341 3
  74.973 0.64 6
  76.986 0.3866 4
  77.04 5.0436 50
  78.047 1.8757 19
  79.001 3.4711 35
  79.056 9.6418 96
  80.004 0.3968 4
  80.063 4.4263 44
  81.017 0.5377 5
  81.071 4.2106 42
  82.075 0.2921 3
  85.012 0.3527 4
  89.04 0.4848 5
  90.048 0.434 4
  91.056 24.3394 243
  91.19 0.1382 1
  92.06 2.2072 22
  93.017 2.3125 23
  93.071 3.1019 31
  94.019 0.2666 3
  94.078 0.7499 7
  95.087 1.201 12
  103.002 2.3922 24
  104.007 0.6048 6
  105.017 34.3858 344
  105.072 0.9586 10
  106.019 3.9546 40
  106.078 0.2093 2
  107.024 1.3298 13
  107.087 2.1744 22
  108.032 0.1532 2
  108.094 3.7514 37
  109.103 7.7668 78
  110.106 0.6334 6
  115.056 0.5003 5
  117.018 0.6481 6
  117.072 0.3028 3
  118.024 0.4816 5
  119.033 2.9875 30
  120.038 0.6547 7
  121.047 0.4845 5
  122.11 0.2674 3
  128.064 0.2755 3
  129.017 1.0724 11
  130.022 0.2478 2
  131.033 1.1474 11
  136.989 4.9532 49
  137.995 1.5983 16
  139.003 1.4145 14
  140.002 0.2056 2
  140.067 0.391 4
  141.074 0.7246 7
  143.033 0.2959 3
  145.049 0.2304 2
  148.989 0.2192 2
  149.997 0.3594 4
  151.005 6.5828 66
  152.012 51.2047 512
  152.556 0.1393 1
  152.622 0.1478 1
  153.015 8.7237 87
  154.01 4.3547 44
  154.08 0.4495 4
  155.032 3.3338 33
  155.09 9.9707 100
  156.035 0.5527 6
  156.094 1.0699 11
  157.048 0.6652 7
  157.087 0.472 5
  165.02 1.1939 12
  165.072 2.5356 25
  166.024 0.2259 2
  166.077 0.5966 6
  167.032 0.5405 5
  167.087 0.8531 9
  169.049 0.3972 4
  179.034 0.8275 8
  180.041 3.8106 38
  181.049 28.0306 280
  181.317 0.4185 4
  182.052 6.0567 61
  183.064 100 999
  183.548 0.2155 2
  183.735 0.312 3
  184.067 17.4829 175
  184.692 0.207 2
  185.064 4.3709 44
  185.667 0.1147 1
  185.731 0.1234 1
  186.066 0.4759 5
  191.035 0.197 2
  193.049 1.2611 13
  194.054 0.5897 6
  195.064 14.9401 149
  195.194 0.3828 4
  196.071 11.9306 119
  197.079 18.3034 183
  198.081 3.4332 34
  199.079 0.7902 8
  213.021 0.3741 4
  213.11 0.3513 4
  214.028 0.2527 3
  215.036 29.7832 298
  216.038 5.3327 53
  217.034 2.608 26
  218.035 0.3905 4
  227.036 0.849 8
  228.041 0.2285 2
  229.052 15.7211 157
  230.058 21.2353 212
  231.062 6.7095 67
  232.06 2.2449 22
  233.064 0.527 5
  243.067 0.3241 3
  245.082 0.4838 5
  247.098 0.5903 6
  261.113 0.2215 2
  262.118 0.2162 2
  290.148 0.3711 4
  291.154 0.1824 2
  323.129 6.2244 62
  324.132 1.6945 17
  325.129 0.6545 7
  337.145 0.3215 3
  338.152 8.5764 86
  339.155 2.3567 24
  340.152 0.8904 9
//