ACCESSION: MSBNK-MSSJ-MSJ04019
RECORD_TITLE: Hexylbis((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/142-2-2_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 348.2341.

CH$NAME: Hexylbis((pentylthio)methyl)silane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₈H₄₀S₂Si
CH$EXACT_MASS: 348.234069
CH$SMILES: CCCCCSC[SiH](CSCCCCC)CCCCCC
CH$IUPAC: InChI=1S/C18H40S2Si/c1-4-7-10-13-16-21(17-19-14-11-8-5-2)18-20-15-12-9-6-3/h21H,4-18H2,1-3H3
CH$LINK: INCHIKEY CWLIVTYBHGGCRA-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 7.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 11.44 min

PK$SPLASH: splash10-003u-9370000000-ccc0f10feb39b442e7f1
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  27.024 3.7471 37
  28.006 2.8631 29
  28.031 0.5095 5
  29.039 11.0512 110
  29.083 0.1257 1
  30.043 0.2769 3
  31.99 1.1586 12
  39.024 1.6637 17
  40.031 0.2681 3
  41.04 15.0794 151
  41.091 0.1889 2
  42.047 3.1489 31
  43.001 2.0979 21
  43.055 50.6782 506
  43.106 0.5025 5
  43.345 0.1198 1
  44.008 0.6639 7
  44.059 1.6304 16
  44.98 0.5121 5
  45.016 1.6683 17
  45.988 0.3462 3
  46.996 0.8756 9
  53.04 0.5361 5
  55.001 0.4032 4
  55.056 6.4825 65
  56.061 0.4937 5
  57.017 0.7928 8
  57.071 0.518 5
  58.025 1.2763 13
  59.032 2.7507 27
  59.95 0.5173 5
  60.004 0.3465 3
  60.032 0.2136 2
  60.958 3.0556 31
  61.012 5.6668 57
  61.962 0.3027 3
  62.973 1.7407 17
  63.008 0.2786 3
  67.055 0.9081 9
  68.063 0.4116 4
  69.071 9.3237 93
  70.024 0.3655 4
  70.077 0.9836 10
  71.033 1.7287 17
  71.087 5.124 51
  72.04 0.9542 10
  72.091 0.3381 3
  72.958 0.3546 4
  73.048 0.8472 8
  74.973 6.4241 64
  75.028 0.3409 3
  75.98 2.3348 23
  76.989 29.0072 290
  77.115 0.1622 2
  77.989 1.9514 19
  78.985 2.2027 22
  81.071 0.2891 3
  83.033 1.8195 18
  83.087 0.3512 4
  84.039 0.7576 8
  85.048 3.8703 39
  86.051 0.429 4
  86.973 0.3378 3
  87.028 0.2094 2
  88.989 8.6024 86
  89.065 0.1178 1
  89.996 3.3843 34
  91.004 6.3658 64
  92.004 0.5812 6
  92.93 0.7253 7
  93.001 0.5192 5
  94.945 0.8635 9
  95.033 0.5239 5
  97.048 1.9732 20
  98.054 0.634 6
  99.064 4.1683 42
  100.066 0.5208 5
  100.989 0.5082 5
  101.044 0.417 4
  103.005 1.9582 20
  104.011 0.6709 7
  105.019 0.7944 8
  106.946 0.4979 5
  107.953 0.2266 2
  108.961 0.8333 8
  109.048 0.3668 4
  111.064 1.5643 16
  112.071 0.7002 7
  113.079 0.7579 8
  115.005 0.7456 7
  117.02 1.9172 19
  117.075 0.4418 4
  118.026 0.4483 4
  119.027 0.1855 2
  120.961 5.3351 53
  121.965 0.739 7
  122.976 2.0291 20
  123.063 0.2121 2
  123.98 0.3351 3
  124.973 0.2623 3
  125.08 0.9116 9
  126.087 0.9186 9
  127.095 0.887 9
  128.098 0.198 2
  129.021 0.5026 5
  131.036 1.1455 11
  133.051 0.5473 5
  134.978 0.493 5
  136.992 0.4359 4
  143.037 0.3211 3
  145.052 10.767 108
  145.321 0.4883 5
  146.055 1.6023 16
  147.067 24.7426 247
  148.069 3.1209 31
  149.064 1.978 20
  150.066 0.2198 2
  157.052 0.4047 4
  159.068 1.6813 17
  160.073 0.61 6
  161.083 0.9985 10
  162.084 0.1637 2
  171.068 0.3073 3
  173.083 0.779 8
  174.087 0.1881 2
  175.096 0.2395 2
  187.099 0.1888 2
  191.039 0.9108 9
  193.055 0.6727 7
  194.061 0.2433 2
  201.114 0.1994 2
  205.055 1.1405 11
  206.057 0.1916 2
  207.068 0.6886 7
  215.129 0.196 2
  227.13 2.1605 22
  227.398 0.1807 2
  228.133 0.4086 4
  229.146 18.3652 183
  229.414 1.5041 15
  230.148 3.7422 37
  230.415 0.3604 4
  231.161 100 999
  231.913 0.2745 3
  232.164 19.4083 194
  232.966 0.1605 2
  233.159 8.9561 89
  233.553 0.1254 1
  234.161 1.4048 14
  235.16 0.2803 3
  245.177 0.5222 5
  263.133 3.0853 31
  264.135 0.6452 6
  265.131 0.421 4
  277.149 17.6298 176
  277.38 0.129 1
  278.151 3.7798 38
  279.146 2.4803 25
  280.148 0.4126 4
  291.164 0.4499 4
  347.226 0.5241 5
  348.234 16.4636 164
  349.236 4.4628 45
  350.232 2.4368 24
  351.234 0.566 6
//