ACCESSION: MSBNK-MSSJ-MSJ02118
RECORD_TITLE: trimethyl(4-((2-methyloctyl)thio)butyl)silane; GC-EI-TOF; MS; POSITIVE; EI; 70 V
DATE: 2023.03.27
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Yong Luo, Yuanhong Ma, Zhaomin Hou. alpha-C-H Alkylation of Methyl Sulfides with Alkenes by a Scandium Catalyst. J. Am. Chem. Soc. 2018, 140, 114-117. DOI: 10.1021/jacs.7b11245
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data was 3x_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. Postrun m/z adjustment with known mass was 288.2307.

CH$NAME: trimethyl(4-((2-methyloctyl)thio)butyl)silane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₃₆SSi
CH$EXACT_MASS: 288.2307
CH$SMILES: CCCCCCC(C)CSCCCC[Si](C)(C)C
CH$IUPAC: InChI=1S/C16H36SSi/c1-6-7-8-9-12-16(2)15-17-13-10-11-14-18(3,4)5/h16H,6-15H2,1-5H3
CH$LINK: INCHIKEY GKZDERSTTYFPFN-UHFFFAOYSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$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$CHROMATOGRAPHY: COLUMN_NAME HP-5 30x0.32 0.25um 19091J-413, length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 5.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 9.8 min.

PK$SPLASH: splash10-00di-9320000000-82d4efe5e41b07a5424d
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  27.024 1.4546 15
  28.006 1.4917 15
  28.032 0.2504 3
  28.985 0.3804 4
  29.04 5.3892 54
  31.001 0.4824 5
  31.99 0.8535 9
  39.024 1.0745 11
  41.04 11.6752 117
  41.092 0.1218 1
  42.047 1.8586 19
  43.001 1.9768 20
  43.055 19.3469 193
  44.009 1.0179 10
  44.059 0.6609 7
  44.98 0.627 6
  45.017 5.4183 54
  45.988 0.4232 4
  46.017 0.3096 3
  46.996 1.143 11
  53.04 0.6537 7
  54.048 0.5822 6
  55.001 0.3053 3
  55.055 10.5194 105
  56.063 5.9412 59
  57.017 0.4718 5
  57.071 11.0297 110
  57.131 0.1433 1
  58.025 2.1098 21
  58.075 0.486 5
  58.996 0.4011 4
  59.032 5.262 53
  60.004 0.8546 9
  60.033 0.3706 4
  61.012 3.1179 31
  67.056 1.0569 11
  68.063 0.5998 6
  69.071 7.7666 78
  70.079 3.396 34
  71.032 0.774 8
  71.087 8.0045 80
  72.04 1.3279 13
  72.09 0.462 5
  73.012 0.3115 3
  73.048 100 999
  73.47 0.2698 3
  73.757 0.1663 2
  74.049 7.9602 80
  74.973 0.8951 9
  75.045 3.4797 35
  76.989 1.203 12
  81.071 0.3986 4
  82.079 0.6366 6
  83.087 3.3517 33
  84.094 2.5287 25
  85.048 1.4336 14
  85.102 3.9763 40
  86.055 0.7869 8
  86.106 0.2708 3
  87.028 0.4853 5
  88.036 0.4652 5
  89.043 3.6822 37
  89.996 0.4806 5
  91.004 7.1681 72
  91.055 0.9072 9
  92.005 0.6011 6
  93.001 0.5438 5
  97.048 1.0424 10
  97.102 1.8231 18
  98.109 1.1537 12
  99.064 0.9194 9
  100.071 0.6514 7
  101.043 0.6139 6
  103.004 0.5229 5
  103.058 0.5036 5
  104.063 0.3303 3
  105.02 1.1316 11
  106.027 0.9769 10
  107.035 1.6989 17
  108.034 0.1792 2
  111.118 0.5505 5
  113.079 41.5099 415
  114.081 4.6164 46
  115.077 1.5138 15
  117.02 0.6798 7
  117.071 0.3578 4
  119.036 1.7813 18
  120.041 0.4384 4
  121.033 0.1886 2
  125.133 0.276 3
  126.141 1.9795 20
  127.147 0.3391 3
  128.103 3.0518 30
  129.107 0.5436 5
  131.036 2.215 22
  132.04 0.3447 3
  133.043 0.2219 2
  145.052 0.6783 7
  147.067 16.2911 163
  148.069 1.9828 20
  149.064 1.2994 13
  158.113 0.3893 4
  159.122 4.082 41
  160.125 0.4867 5
  161.083 6.7719 68
  162.089 2.7148 27
  163.085 0.7693 8
  164.086 0.2507 3
  173.138 0.2464 2
  175.099 0.6279 6
  187.153 0.2461 2
  203.13 0.3217 3
  215.184 22.0522 220
  215.387 0.1388 1
  216.188 3.2887 33
  217.181 1.1082 11
  231.161 2.875 29
  232.164 0.712 7
  233.175 1.1661 12
  234.177 0.2334 2
  273.207 24.1967 242
  274.21 5.3505 53
  275.206 2.3458 23
  276.208 0.3745 4
  287.225 0.2869 3
  288.231 7.1473 71
  288.366 0.1212 1
  289.233 1.6754 17
  290.229 0.6885 7
//