ACCESSION: MSBNK-MSSJ-MSJ04015
RECORD_TITLE: (((2-ethylhexyl)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/118-2_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 342.1837.

CH$NAME: (((2-ethylhexyl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₁H₃₀SSi
CH$EXACT_MASS: 342.183748
CH$SMILES: CCC(CSC[SiH](c1ccccc1)c1ccccc1)CCCC
CH$IUPAC: InChI=1S/C21H30SSi/c1-3-5-12-19(4-2)17-22-18-23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19,23H,3-5,12,17-18H2,1-2H3
CH$LINK: INCHIKEY QMKMTOLHRVTCNC-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 11.79 min

PK$SPLASH: splash10-001i-3920000000-ff353402769f6b58f624
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
  27.024 3.1938 32
  28.006 3.1636 32
  28.031 0.3821 4
  29.039 10.5191 105
  31.99 1.2308 12
  39.024 1.9066 19
  40.031 0.2433 2
  41.04 17.7538 177
  42.046 1.7295 17
  43.001 0.5249 5
  43.055 17.8934 179
  44.059 0.6472 6
  44.981 0.623 6
  45.989 0.4177 4
  46.996 0.8398 8
  51.024 0.7667 8
  52.032 0.2229 2
  52.985 3.9365 39
  53.04 0.9453 9
  53.988 0.3369 3
  54.047 0.4171 4
  55.001 0.5828 6
  55.055 10.7229 107
  55.09 0.1253 1
  55.114 0.1559 2
  56.063 2.9252 29
  57.071 13.1734 132
  58.075 0.6167 6
  60.005 0.3658 4
  60.958 0.2644 3
  61.012 3.6994 37
  63.009 0.1798 2
  65.04 1.3984 14
  67.001 0.746 7
  67.056 0.7194 7
  68.063 0.4933 5
  69.071 6.7001 67
  70.079 4.6673 47
  71.087 3.7652 38
  74.973 1.119 11
  75.028 0.266 3
  76.986 0.3408 3
  77.04 2.9614 30
  77.993 0.2529 3
  78.047 1.1339 11
  79.001 3.4831 35
  79.055 0.8522 9
  80.005 0.4361 4
  81.017 0.5186 5
  81.072 0.3928 4
  82.079 0.4025 4
  83.087 2.0908 21
  84.094 1.5276 15
  89.041 0.6283 6
  90.047 0.5255 5
  91.056 35.4677 354
  92.06 3.0551 31
  93.017 2.8901 29
  93.069 0.3753 4
  94.019 0.3056 3
  95.027 0.1437 1
  97.102 0.345 3
  103.002 2.489 25
  103.056 0.2043 2
  104.008 0.6563 7
  105.017 36.5846 365
  105.072 0.95 9
  106.019 4.4724 45
  107.023 1.4796 15
  108.03 0.1635 2
  111.118 0.4745 5
  112.126 1.3201 13
  115.057 0.595 6
  117.017 0.6983 7
  118.024 0.4996 5
  119.033 3.6574 37
  120.038 0.9594 10
  121.047 0.6012 6
  128.064 0.2626 3
  129.017 1.0972 11
  130.023 0.2731 3
  131.033 1.3206 13
  136.989 6.3204 63
  137.994 1.6402 16
  139.004 2.069 21
  140.003 0.2619 3
  141.002 0.1671 2
  143.032 0.3286 3
  145.047 0.219 2
  145.105 0.1898 2
  148.989 0.2798 3
  149.996 0.3541 4
  151.005 6.7758 68
  152.012 79.8411 798
  152.625 0.2238 2
  153.015 13.0425 130
  153.531 0.1589 2
  154.01 6.9246 69
  154.079 0.4909 5
  155.032 3.3763 34
  156.035 0.5655 6
  157.047 0.6683 7
  159.122 8.0956 81
  159.215 0.1241 1
  160.125 0.8844 9
  161.119 0.3767 4
  165.021 2.5512 25
  165.072 3.1555 32
  166.023 0.4368 4
  166.077 0.8438 8
  167.031 0.6706 7
  167.087 1.3746 14
  168.038 0.2031 2
  168.093 0.1949 2
  169.048 0.4125 4
  179.034 0.7758 8
  180.041 3.9168 39
  181.049 28.5534 285
  181.318 0.3881 4
  182.052 6.6403 66
  183.064 100 999
  183.731 0.3172 3
  184.067 17.9357 179
  184.694 0.2067 2
  185.064 4.4757 45
  185.665 0.1142 1
  185.733 0.1219 1
  186.066 0.4781 5
  193.049 1.8121 18
  194.055 0.7682 8
  195.064 15.3455 153
  195.194 0.3956 4
  196.071 10.9291 109
  197.079 14.5682 146
  197.283 0.1365 1
  198.081 2.7654 28
  199.079 0.6542 7
  210.088 0.222 2
  213.021 0.3683 4
  215.036 31.1194 311
  216.039 5.7888 58
  216.137 0.3306 3
  217.034 2.8445 28
  218.036 0.415 4
  227.036 0.8011 8
  228.041 0.2158 2
  229.052 34.0618 340
  230.058 35.9961 360
  230.746 0.1193 1
  231.06 10.0698 101
  231.281 0.148 1
  231.378 0.1134 1
  232.057 3.3948 34
  233.059 0.6807 7
  238.118 0.3842 4
  241.051 0.2503 3
  251.129 0.2604 3
  285.114 0.2452 2
  294.179 0.6468 6
  295.184 0.3194 3
  313.145 0.2387 2
  327.161 4.6518 46
  328.164 1.2709 13
  329.159 0.5329 5
  341.177 0.2964 3
  342.184 5.1812 52
  343.186 1.5243 15
  344.183 0.6105 6
//