ACCESSION: MSBNK-MSSJ-MSJ02110
RECORD_TITLE: trimethyl(2-methyl-3-(pentylthio)propyl)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 3i_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 217.14462.

CH$NAME: trimethyl(2-methyl-3-(pentylthio)propyl)silane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₂H₂₈SSi
CH$EXACT_MASS: 232.1681
CH$SMILES: CCCCCSCC(C)C[Si](C)(C)C
CH$IUPAC: InChI=1S/C12H28SSi/c1-6-7-8-9-13-10-12(2)11-14(3,4)5/h12H,6-11H2,1-5H3
CH$LINK: INCHIKEY JVVKIQSROQARTD-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 8.25 min.

PK$SPLASH: splash10-00di-9110000000-b6301e1400ca04117fec
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  27.024 1.331 13
  27.977 0.1425 1
  28.006 2.1279 21
  28.031 0.1876 2
  28.985 0.385 4
  29.039 2.7769 28
  29.085 0.0554 1
  31.001 0.4501 4
  31.99 1.279 13
  39.024 0.9088 9
  40.031 0.131 1
  41.04 4.2516 42
  41.993 0.0954 1
  42.047 0.8362 8
  43.001 1.879 19
  43.055 5.4602 55
  44.009 1.355 14
  44.059 0.2062 2
  44.98 0.4638 5
  45.016 4.4889 45
  45.988 0.3854 4
  46.017 0.2699 3
  46.996 0.6191 6
  53.04 0.3506 4
  54.047 0.1012 1
  55.001 0.296 3
  55.055 2.2602 23
  56.062 0.2306 2
  57.017 0.4866 5
  57.071 0.199 2
  58.024 0.9242 9
  58.996 0.23 2
  59.032 3.1456 31
  60.004 0.2985 3
  60.033 0.2314 2
  60.957 0.1888 2
  61.012 1.4214 14
  65.04 0.0942 1
  67.055 0.1355 1
  69.017 0.1098 1
  69.071 1.4297 14
  70.024 0.2648 3
  70.077 0.2688 3
  71.032 0.3356 3
  71.086 0.2848 3
  72.04 2.0364 20
  73.048 100 999
  73.354 0.2327 2
  73.468 0.2797 3
  73.754 0.1739 2
  74.049 7.8612 79
  74.404 0.119 1
  74.736 0.0873 1
  74.973 1.1687 12
  75.045 3.3894 34
  75.375 0.0512 1
  75.434 0.0471 0
  75.979 0.216 2
  76.048 0.1458 1
  76.988 1.0353 10
  77.039 0.1138 1
  77.989 0.0935 1
  78.047 0.1137 1
  78.984 0.1065 1
  83.032 0.1233 1
  85.048 0.3734 4
  86.055 0.1391 1
  87.028 0.1229 1
  88.989 0.3194 3
  89.043 0.1016 1
  89.996 0.3008 3
  91.004 8.2016 82
  91.055 1.2674 13
  92.004 0.6285 6
  92.059 0.1418 1
  93.001 0.6613 7
  97.048 0.3413 3
  99.064 0.2552 3
  103.004 0.1953 2
  103.056 0.2325 2
  104.012 0.4585 5
  104.063 0.4606 5
  105.02 2.8171 28
  105.07 0.2988 3
  106.024 0.4877 5
  107.034 0.6598 7
  111.065 0.0819 1
  113.079 0.1571 2
  115.095 12.6239 126
  116.096 1.3959 14
  117.019 0.1188 1
  117.074 0.7413 7
  118.079 0.2496 2
  119.036 1.3959 14
  120.043 4.0077 40
  121.044 0.4997 5
  122.04 0.3162 3
  128.103 0.2314 2
  129.021 0.1354 1
  129.071 0.114 1
  131.036 0.6633 7
  131.086 0.1045 1
  133.046 0.0898 1
  145.052 0.1586 2
  146.059 0.0804 1
  147.066 1.1972 12
  148.068 0.1502 2
  149.063 0.1155 1
  161.082 2.3067 23
  161.18 0.0518 1
  162.087 0.5423 5
  163.081 0.2113 2
  175.098 2.3854 24
  175.192 0.0497 0
  176.104 1.2733 13
  177.101 0.3166 3
  178.099 0.106 1
  193.102 0.1479 1
  194.109 0.0898 1
  195.117 0.0942 1
  207.117 0.1402 1
  208.126 0.0994 1
  217.145 19.5609 195
  217.801 0.0685 1
  218.147 3.4298 34
  219.142 1.6667 17
  220.143 0.2554 3
  221.136 0.1081 1
  232.168 0.8262 8
  233.169 0.1645 2
  234.165 0.0681 1
//