ACCESSION: MSBNK-MSSJ-MSJ04020
RECORD_TITLE: Dibutyl[(pentylthio)methyl]silane; 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/142-3_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 260.1994.

CH$NAME: Dibutyl[(pentylthio)methyl]silane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₄H₃₂SSi
CH$EXACT_MASS: 260.199398
CH$SMILES: CCCC[SiH](CSCCCCC)CCCC
CH$IUPAC: InChI=1S/C14H32SSi/c1-4-7-10-11-15-14-16(12-8-5-2)13-9-6-3/h16H,4-14H2,1-3H3
CH$LINK: INCHIKEY RHFTYGXNFMHSLK-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 9.32 min

PK$SPLASH: splash10-0fal-9530000000-bf7027e8b1f536bfe876
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  27.023 10.2011 102
  27.068 0.1264 1
  27.977 1.2292 12
  28.006 3.9152 39
  28.031 1.6706 17
  28.985 1.3233 13
  29.039 26.7484 267
  30.043 0.5944 6
  31.001 3.384 34
  31.99 1.533 15
  39.024 4.9212 49
  40.031 0.6441 6
  41.039 30.1713 301
  41.091 0.3121 3
  41.13 0.1628 2
  41.993 0.8163 8
  42.047 4.4669 45
  43.001 13.6568 136
  43.055 58.2305 582
  43.339 0.1494 1
  44.008 5.3947 54
  44.058 2.0079 20
  44.98 1.1865 12
  45.016 24.5101 245
  45.108 0.141 1
  45.988 0.8809 9
  46.016 1.4585 15
  46.996 1.4795 15
  47.013 0.8169 8
  52.985 0.311 3
  53.04 1.5712 16
  54.047 0.8081 8
  55.001 2.7213 27
  55.055 15.3591 153
  56.008 1.1795 12
  56.061 1.4075 14
  57.016 8.99 90
  57.071 1.5383 15
  58.024 9.6644 97
  58.077 0.1736 2
  58.996 0.5796 6
  59.032 64.9581 649
  59.375 0.1615 2
  59.411 0.1713 2
  59.949 1.8066 18
  60.004 0.7135 7
  60.033 4.296 43
  60.957 6.6867 67
  61.012 4.5927 46
  61.073 0.1226 1
  61.962 0.7543 8
  62.017 0.3027 3
  62.973 4.1641 42
  63.008 0.2572 3
  63.972 0.2585 3
  64.969 0.3252 3
  67.001 0.3644 4
  67.055 0.9309 9
  68.063 0.6551 7
  69.017 1.0457 10
  69.071 10.9759 110
  69.133 0.141 1
  70.024 1.6471 16
  70.077 1.8321 18
  71.032 7.3478 73
  71.086 7.6947 77
  71.157 0.1489 1
  72.04 14.797 148
  72.09 0.5283 5
  72.957 1.5878 16
  73.047 9.3143 93
  73.087 0.1566 2
  73.12 0.1472 1
  73.965 0.8689 9
  74.044 0.8138 8
  74.973 14.6696 147
  75.04 0.4905 5
  75.98 8.7177 87
  76.988 87.6585 876
  77.16 0.1919 2
  77.421 0.2484 2
  77.717 0.173 2
  77.989 6.2215 62
  78.985 6.72 67
  79.057 0.1955 2
  79.986 0.393 4
  81.016 0.5719 6
  82.024 0.3339 3
  83.032 4.9431 49
  83.087 0.5046 5
  84.038 1.352 14
  85.048 17.2158 172
  86.055 11.3535 113
  86.973 0.3452 3
  87.063 14.9026 149
  88.064 1.3066 13
  88.989 2.1669 22
  89.061 0.5015 5
  89.996 5.8175 58
  91.004 16.0183 160
  92.009 2.8919 29
  93.004 1.3032 13
  94.009 0.2295 2
  95.032 0.9662 10
  96.037 0.2059 2
  97.048 4.2402 42
  98.053 1.0172 10
  99.063 11.662 117
  99.145 0.1654 2
  100.07 5.3945 54
  100.989 0.5818 6
  101.079 8.7133 87
  101.163 0.1179 1
  101.994 0.199 2
  102.08 0.8472 8
  103.004 4.8878 49
  103.059 0.9501 9
  104.011 2.5898 26
  105.02 2.9323 29
  106.027 1.6953 17
  107.028 0.3268 3
  111.064 0.5388 5
  112.071 0.3306 3
  113.079 2.134 21
  114.087 5.3687 54
  115.005 0.5232 5
  115.091 1.0704 11
  116.086 0.2141 2
  117.02 3.352 33
  117.075 1.9463 19
  118.025 0.6844 7
  118.082 5.9148 59
  119.035 5.7688 58
  119.085 0.5588 6
  120.037 0.6129 6
  120.078 0.3029 3
  121.032 0.473 5
  127.095 0.4546 5
  128.102 4.843 48
  129.021 0.6923 7
  129.105 0.5956 6
  131.035 12.5092 125
  131.305 0.2034 2
  132.04 2.5201 25
  133.051 100 999
  133.563 0.2655 3
  134.058 49.6192 496
  134.491 0.2152 2
  135.06 14.3893 144
  136.056 4.0784 41
  137.061 0.9336 9
  140.102 0.4752 5
  141.11 0.9114 9
  142.118 5.211 52
  143.037 0.3375 3
  143.125 2.4513 24
  144.123 0.3926 4
  145.051 18.9801 190
  145.321 0.7027 7
  146.053 2.4746 25
  147.067 42.896 429
  147.308 0.1388 1
  148.071 8.8107 88
  149.065 3.6668 37
  150.069 0.5989 6
  156.134 2.1752 22
  157.14 0.9394 9
  159.067 0.2194 2
  161.083 0.7085 7
  162.089 0.2366 2
  173.082 0.3443 3
  175.098 8.7725 88
  176.1 1.2379 12
  177.096 0.7716 8
  189.114 35.3168 353
  190.119 13.8563 138
  191.116 4.0203 40
  191.256 0.1273 1
  192.117 1.0537 11
  199.098 0.2339 2
  201.114 43.3186 433
  201.383 2.7324 27
  201.619 0.1659 2
  201.725 0.1952 2
  202.116 7.0009 70
  202.385 0.505 5
  202.737 0.1192 1
  202.838 0.1453 1
  203.129 89.7025 896
  203.836 0.2879 3
  204.134 24.2167 242
  204.848 0.2031 2
  205.129 8.2905 83
  206.132 1.7349 17
  207.127 0.2478 2
  231.161 4.3775 44
  232.163 0.8415 8
  233.159 0.3718 4
  245.176 3.3967 34
  246.179 0.7197 7
  247.175 0.328 3
  259.191 1.0918 11
  260.199 20.3457 203
  261.202 4.2113 42
  262.198 1.8771 19
  263.199 0.3145 3
//