ACCESSION: MSBNK-MSSJ-MSJ04016
RECORD_TITLE: [Methyl[(pentylthio)methyl]silyl]benzene; 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/119-1_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 238.1211.

CH$NAME: [Methyl[(pentylthio)methyl]silyl]benzene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₃H₂₂SSi
CH$EXACT_MASS: 238.121148
CH$SMILES: C[SiH](CSCCCCC)c1ccccc1
CH$IUPAC: InChI=1S/C13H22SSi/c1-3-4-8-11-14-12-15(2)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3
CH$LINK: INCHIKEY UCAAUNZRKKWTFO-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 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 9.40 min

PK$SPLASH: splash10-00xu-6900000000-77856a5603a29693a4ac
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  27.023 5.8562 59
  28.006 4.3053 43
  28.031 0.6412 6
  28.985 1.738 17
  29.039 9.6233 96
  29.084 0.1262 1
  31.99 1.6982 17
  39.024 3.4102 34
  40.031 0.3962 4
  41.039 13.3559 133
  41.091 0.1683 2
  41.993 0.4969 5
  42.047 2.5527 26
  43.001 18.7183 187
  43.055 15.5993 156
  44.001 1.1608 12
  44.059 0.5823 6
  44.98 1.1494 11
  44.997 0.7045 7
  45.016 0.9603 10
  45.988 0.899 9
  46.996 1.0169 10
  50.016 0.3342 3
  51.024 1.4453 14
  52.031 0.394 4
  52.985 4.4717 45
  53.04 0.8333 8
  53.989 0.5354 5
  55.001 1.4379 14
  55.055 2.9421 29
  56.062 0.2931 3
  57.016 0.7566 8
  58.024 0.5085 5
  58.996 0.4795 5
  59.032 0.5113 5
  60.004 0.4917 5
  60.957 1.7577 18
  61.012 3.2151 32
  62.972 0.389 4
  63.024 0.3706 4
  65.039 1.9278 19
  65.993 0.5811 6
  67.001 1.831 18
  67.055 0.4843 5
  68.005 0.2112 2
  68.063 0.2602 3
  69.016 1.9487 19
  69.071 3.8356 38
  70.077 0.4792 5
  71.086 0.515 5
  72.957 0.5609 6
  73.966 0.2168 2
  74.973 6.2718 63
  75.026 0.3024 3
  75.979 1.6922 17
  76.032 0.188 2
  76.987 2.0257 20
  77.04 3.1013 31
  77.991 0.3908 4
  78.047 1.2032 12
  79.001 2.7342 27
  79.055 1.6147 16
  80.005 0.4514 5
  81.016 1.4261 14
  83.031 0.2775 3
  88.989 4.3561 44
  89.04 0.5507 6
  89.996 32.0788 320
  90.048 0.5403 5
  91 4.5641 46
  91.055 50.1155 501
  91.242 0.1578 2
  91.527 0.2 2
  91.993 2.6824 27
  92.059 4.1552 42
  92.138 0.1302 1
  92.196 0.1299 1
  93.016 3.8581 39
  93.07 0.5521 6
  94.019 0.4089 4
  95.032 3.6332 36
  96.034 0.4038 4
  97.04 0.1557 2
  103.001 1.3469 13
  103.057 0.3465 3
  104.008 0.4699 5
  105.017 17.3581 173
  105.071 0.9424 9
  105.161 0.1346 1
  106.02 2.7751 28
  107.032 4.1124 41
  108.034 0.5003 5
  109.047 0.4179 4
  117.018 1.1931 12
  117.074 2.3318 23
  118.023 0.3866 4
  119.032 13.6367 136
  120.037 3.5379 35
  121.048 100 999
  121.59 0.301 3
  122.05 12.7397 127
  122.37 0.1692 2
  123.046 3.8867 39
  124.048 0.2966 3
  131.033 1.1156 11
  132.039 0.3562 4
  133.048 4.7949 48
  134.056 23.9175 239
  135.062 13.9546 139
  136.062 2.1545 22
  136.989 1.8834 19
  137.06 0.5423 5
  137.993 0.2804 3
  139.004 0.9842 10
  145.05 0.9585 10
  147.066 0.9401 9
  147.117 0.5106 5
  151.005 0.8684 9
  152.011 0.5113 5
  153.02 33.8566 338
  154.022 4.7755 48
  155.017 2.8568 29
  156.019 0.3015 3
  159.066 0.3235 3
  161.082 0.3001 3
  162.084 0.229 2
  165.02 3.1391 31
  166.023 0.5122 5
  167.035 43.7359 437
  167.586 0.1193 1
  167.627 0.1214 1
  168.042 27.5551 275
  168.605 0.1574 2
  168.674 0.135 1
  169.039 6.1368 61
  170.039 2.3246 23
  171.04 0.3391 3
  179.035 0.411 4
  181.051 0.2516 3
  190.118 1.0961 11
  191.122 0.4439 4
  221.083 0.2446 2
  223.098 13.2552 132
  224.101 2.6616 27
  225.095 1.1873 12
  226.099 0.1842 2
  237.114 0.8355 8
  238.121 11.1747 112
  239.123 2.3425 23
  240.119 1.0721 11
  241.119 0.1901 2
//