ACCESSION: MSBNK-MSSJ-MSJ04025
RECORD_TITLE: (((2-((3R,5R,7R)-Adamantan-1-yl)ethyl)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/144-3_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 392.1994.

CH$NAME: (((2-((3R,5R,7R)-Adamantan-1-yl)ethyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₅H₃₂SSi
CH$EXACT_MASS: 392.199398
CH$SMILES: c1ccccc1[SiH](CSCCC12CC3CC(C1)CC(C2)C3)c1ccccc1
CH$IUPAC: InChI=1S/C25H32SSi/c1-3-7-23(8-4-1)27(24-9-5-2-6-10-24)19-26-12-11-25-16-20-13-21(17-25)15-22(14-20)18-25/h1-10,20-22,27H,11-19H2
CH$LINK: INCHIKEY MNDBSMQWZLCCMM-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 13.99 min

PK$SPLASH: splash10-003r-4931000000-0fbd9e9a5aff07e31c7d
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  27.024 0.6849 7
  28.006 4.8186 48
  28.032 0.145 1
  29.039 1.723 17
  31.99 1.814 18
  39.024 1.4061 14
  41.04 7.9314 79
  42.045 0.3296 3
  43.001 0.4163 4
  43.055 1.6768 17
  44.981 0.3806 4
  46.996 0.3786 4
  51.024 0.7076 7
  52.032 0.3141 3
  52.986 2.9066 29
  53.04 2.3325 23
  53.988 0.2667 3
  54.047 0.4031 4
  55.001 0.5209 5
  55.056 7.7064 77
  56.06 0.5174 5
  57.071 0.6094 6
  60.005 0.2956 3
  61.012 5.9946 60
  63.008 0.2773 3
  65.04 2.2652 23
  66.047 0.7009 7
  67.001 0.5847 6
  67.056 10.3276 103
  67.123 0.1304 1
  68.06 0.6817 7
  69.071 3.0722 31
  70.076 0.2274 2
  74.974 0.4207 4
  76.986 0.2788 3
  77.04 7.8312 78
  78.047 2.4605 25
  79.001 2.6552 27
  79.056 21.6569 216
  80.004 0.2947 3
  80.061 2.32 23
  81.017 0.4218 4
  81.072 8.7273 87
  81.144 0.157 2
  82.076 0.6056 6
  83.087 0.501 5
  89.041 0.4027 4
  90.048 0.4007 4
  91.056 32.3049 323
  92.062 4.4575 45
  93.017 2.1068 21
  93.072 16.8215 168
  93.208 0.1205 1
  94.019 0.2038 2
  94.077 1.6994 17
  95.087 2.2955 23
  103.002 1.8467 18
  103.056 0.5742 6
  104.008 0.5094 5
  104.064 0.4521 5
  105.018 29.5636 295
  105.072 6.3583 64
  106.02 3.4968 35
  106.078 1.3767 14
  107.023 1.1341 11
  107.088 6.4687 65
  108.092 0.667 7
  109.103 0.323 3
  115.057 0.5091 5
  117.018 0.5333 5
  117.072 0.7244 7
  118.025 0.4831 5
  118.079 0.2185 2
  119.033 2.6991 27
  119.088 2.4663 25
  120.038 0.6761 7
  120.094 0.6438 6
  121.048 0.5538 6
  121.103 1.2039 12
  128.065 0.2534 3
  129.018 0.8425 8
  130.024 0.2134 2
  131.034 0.9715 10
  133.104 1.3538 14
  134.11 0.5432 5
  135.119 27.7523 277
  136.122 2.9691 30
  136.99 3.5189 35
  137.996 1.1105 11
  138.995 0.3871 4
  143.034 0.2549 3
  147.119 0.3472 3
  148.991 0.21 2
  149.134 0.2188 2
  149.998 0.3573 4
  151.005 6.3651 64
  152.013 29.1637 291
  153.015 4.7877 48
  154.01 2.4709 25
  154.079 0.3006 3
  155.033 2.7384 27
  156.036 0.4305 4
  157.049 0.5254 5
  161.135 1.2409 12
  162.142 0.8591 9
  163.15 1.6411 16
  165.021 1.4765 15
  165.072 2.3819 24
  166.022 0.2626 3
  166.078 0.5916 6
  167.033 0.4776 5
  167.087 0.8599 9
  168.038 0.1705 2
  169.048 0.236 2
  179.035 0.9521 10
  180.042 3.2313 32
  181.049 26.7382 267
  181.318 0.4346 4
  182.053 5.7527 57
  183.065 100 999
  183.549 0.2236 2
  183.734 0.2994 3
  184.067 17.3884 174
  184.7 0.2334 2
  185.064 4.3329 43
  185.703 0.1429 1
  186.066 0.4668 5
  193.05 1.1809 12
  193.106 1.5788 16
  194.055 0.5983 6
  194.113 0.6633 7
  195.065 16.5684 166
  196.071 12.9677 130
  197.08 23.5213 235
  198.082 4.3935 44
  198.199 0.1224 1
  199.079 1.0455 10
  207.035 0.4942 5
  209.138 34.1237 341
  210.141 4.8954 49
  210.26 0.1497 1
  211.135 1.7037 17
  212.138 0.215 2
  213.022 0.3578 4
  215.037 19.7892 198
  216.039 3.5161 35
  217.035 1.8045 18
  218.035 0.2809 3
  227.038 0.9049 9
  228.042 0.2399 2
  229.052 58.8053 587
  229.802 0.1708 2
  230.057 25.3181 253
  230.834 0.1395 1
  231.054 7.3705 74
  231.175 0.1243 1
  232.055 2.0774 21
  233.055 0.3448 3
  241.052 0.7611 8
  257.083 0.5641 6
  266.149 0.5696 6
  267.155 0.1763 2
  281.052 0.1901 2
  299.131 0.304 3
  301.146 1.7036 17
  302.148 0.4289 4
  303.144 0.1758 2
  314.152 0.3498 3
  315.158 0.2327 2
  344.196 2.5073 25
  345.203 3.198 32
  346.205 0.9016 9
  347.205 0.2014 2
  377.177 32.9269 329
  378.179 10.3133 103
  379.176 3.8951 39
  380.177 0.8691 9
  391.192 0.5655 6
  392.199 7.1212 71
  393.202 2.364 24
  394.2 0.905 9
  395.2 0.2178 2
//