ACCESSION: MSBNK-MSSJ-MSJ02112
RECORD_TITLE: tert-butyl((4-methyl-5-(pentylthio)pentyl)oxy)diphenylsilane; 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 3j_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 385.20214.

CH$NAME: tert-butyl((4-methyl-5-(pentylthio)pentyl)oxy)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₇H₄₂OSSi
CH$EXACT_MASS: 442.27256
CH$SMILES: CCCCCSCC(C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
CH$IUPAC: InChI=1S/C27H42OSSi/c1-6-7-14-22-29-23-24(2)16-15-21-28-30(27(3,4)5,25-17-10-8-11-18-25)26-19-12-9-13-20-26/h8-13,17-20,24H,6-7,14-16,21-23H2,1-5H3
CH$LINK: INCHIKEY GVEGAFJMVIOKHS-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 12.93 min.

PK$SPLASH: splash10-000i-5739000000-51cc38f6037115ba5a05
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
  27.024 0.7173 7
  28.006 1.5736 16
  28.032 0.1433 1
  29.04 2.9001 29
  31.99 0.8619 9
  39.024 0.6296 6
  41.04 7.538 75
  41.089 0.0842 1
  42.047 2.0989 21
  43.001 0.1885 2
  43.055 10.2904 103
  44.059 0.3696 4
  44.98 1.466 15
  45.987 0.1565 2
  46.996 0.8322 8
  51.024 0.1985 2
  53.04 0.3475 3
  55.055 16.7088 167
  55.16 0.0894 1
  56.06 0.8644 9
  57.072 1.6774 17
  58.996 0.324 3
  59.032 0.191 2
  60.004 0.1674 2
  61.012 3.7791 38
  62.015 0.1346 1
  63.008 0.1789 2
  65.04 0.1614 2
  67.056 1.1556 12
  68.062 0.159 2
  69.071 3.3131 33
  70.079 1.4043 14
  71.086 0.6276 6
  73.012 0.2945 3
  73.049 0.1861 2
  74.019 0.238 2
  75.027 1.0847 11
  77.04 3.2076 32
  78.047 0.8269 8
  79.055 0.5765 6
  81.071 1.5078 15
  82.079 0.5947 6
  83.087 16.2876 163
  84.09 1.038 10
  85.011 0.4533 5
  86.019 0.143 1
  87.027 0.3383 3
  91.056 2.6987 27
  92.06 0.2915 3
  99.028 0.2421 2
  101.043 0.3481 3
  103.002 0.1591 2
  103.058 0.4984 5
  104.064 0.8491 8
  105.017 2.3586 24
  105.07 0.4711 5
  106.02 0.3241 3
  107.032 0.6093 6
  112.034 0.143 1
  113.043 0.3768 4
  114.051 0.2745 3
  115.058 1.1168 11
  116.065 0.3309 3
  117.073 2.2561 23
  118.077 0.3113 3
  119.033 0.2759 3
  119.084 0.129 1
  120.041 0.1341 1
  121.012 1.1551 12
  121.048 1.0117 10
  122.018 0.3268 3
  123.027 3.9887 40
  124.029 0.4612 5
  125.042 0.5305 5
  126.05 0.2554 3
  127.057 0.2522 3
  128.065 0.222 2
  129.072 0.3587 4
  131.033 0.2447 2
  131.088 0.2892 3
  133.049 0.1297 1
  134.021 0.2179 2
  135.064 7.0165 70
  135.155 0.1014 1
  136.066 0.9564 10
  136.989 4.6663 47
  137.044 1.7843 18
  137.991 0.6233 6
  138.046 0.2171 2
  138.993 0.4531 5
  141.073 0.1553 2
  143.088 0.2302 2
  145.048 0.7054 7
  145.104 0.1617 2
  146.052 0.1715 2
  147.028 0.5225 5
  148.035 0.3419 3
  149.043 0.4889 5
  151.057 0.3203 3
  152.063 0.5185 5
  153.02 0.1557 2
  153.07 0.2845 3
  154.08 0.2421 2
  155.0 2.3292 23
  155.084 0.1082 1
  156.002 0.3113 3
  156.997 0.201 2
  157.103 0.2384 2
  159.064 0.5462 5
  160.067 0.1227 1
  161.043 2.7602 28
  162.049 1.2211 12
  163.059 2.9188 29
  164.062 0.556 6
  165.071 0.449 4
  167.087 0.2419 2
  171.07 0.2009 2
  172.072 0.2136 2
  173.079 1.2674 13
  173.139 0.1039 1
  174.082 0.2208 2
  175.059 1.2467 12
  176.064 0.3922 4
  177.072 0.34 3
  178.078 0.1247 1
  179.033 0.1696 2
  180.041 0.8571 9
  181.048 5.3895 54
  182.053 1.7097 17
  183.064 9.3763 94
  184.066 1.6857 17
  185.071 0.5804 6
  185.137 0.4553 5
  187.153 1.5513 15
  188.158 0.2106 2
  189.075 0.9282 9
  189.15 0.1066 1
  190.08 0.2716 3
  191.091 0.488 5
  192.603 0.2911 3
  193.047 0.119 1
  193.102 0.2819 3
  195.064 0.5684 6
  196.068 0.1437 1
  197.079 2.9453 29
  198.081 0.5626 6
  199.059 32.9834 330
  199.333 0.0944 1
  199.686 0.0943 1
  199.755 0.1084 1
  200.062 5.9415 59
  201.06 1.686 17
  202.075 0.3197 3
  203.089 13.3328 133
  204.092 2.6799 27
  205.097 0.8937 9
  206.102 0.1443 1
  207.035 0.4728 5
  208.039 0.131 1
  209.08 0.1788 2
  211.059 1.2007 12
  212.064 0.3624 4
  213.074 0.9829 10
  214.077 0.196 2
  215.036 4.7545 47
  216.038 0.8776 9
  217.033 0.4142 4
  221.079 0.6531 7
  222.082 0.1516 2
  223.094 0.3116 3
  224.083 0.1198 1
  225.075 1.4747 15
  226.077 0.3187 3
  227.084 0.1345 1
  235.092 0.1838 2
  237.077 1.9898 20
  238.08 0.4263 4
  239.088 1.0409 10
  240.091 0.2454 2
  251.126 0.382 4
  253.105 0.3027 3
  263.125 0.3382 3
  267.122 0.1406 1
  269.138 0.1235 1
  281.134 4.4122 44
  282.137 1.1013 11
  283.138 0.3127 3
  285.114 3.1246 31
  286.116 0.7475 7
  287.112 0.3075 3
  307.155 0.126 1
  313.109 0.2078 2
  315.121 0.2013 2
  385.202 100 999
  386.205 31.9081 319
  386.599 0.0991 1
  386.89 0.2164 2
  387.202 12.1662 122
  388.203 2.7677 28
  389.202 0.5289 5
  427.249 0.2961 3
  428.252 0.1059 1
//