ACCESSION: MSBNK-MSSJ-MSJ04018
RECORD_TITLE: Hexyl[(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/142-2-1_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 232.1681.

CH$NAME: Hexyl[(pentylthio)methyl]silane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₂H₂₈SSi
CH$EXACT_MASS: 232.168098
CH$SMILES: CCCCCSC[SiH2]CCCCCC
CH$IUPAC: InChI=1S/C12H28SSi/c1-3-5-7-9-11-14-12-13-10-8-6-4-2/h3-12,14H2,1-2H3
CH$LINK: INCHIKEY VCSAAYXPDJVYDG-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 8.89 min

PK$SPLASH: splash10-004l-9300000000-70fe5ab32050cacf43f4
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  27.024 13.68 137
  27.063 0.1531 2
  27.977 1.5781 16
  28.006 2.5726 26
  28.031 1.6004 16
  28.985 1.285 13
  29.039 27.0542 270
  29.114 0.1404 1
  30.043 0.5845 6
  31.001 3.7088 37
  31.99 1.0248 10
  39.024 6.6357 66
  40.031 0.909 9
  41.039 39.7548 397
  41.322 0.1571 2
  41.993 1.0619 11
  42.047 7.862 79
  42.098 0.1293 1
  43.001 12.6524 126
  43.055 74.5468 745
  43.182 0.1467 1
  43.339 0.183 2
  43.378 0.2114 2
  43.59 0.1391 1
  44.008 5.2748 53
  44.058 2.4488 24
  44.104 0.1199 1
  44.98 1.9312 19
  45.016 15.3694 154
  45.988 1.0824 11
  46.016 0.8946 9
  46.996 1.9764 20
  52.985 0.2587 3
  53.04 1.9204 19
  54.047 0.5873 6
  55.001 1.9098 19
  55.055 14.7472 147
  55.111 0.1751 2
  56.008 0.7929 8
  56.062 2.4894 25
  57.016 4.9071 49
  57.071 1.6354 16
  58.024 6.2001 62
  58.996 0.7086 7
  59.032 22.5003 225
  59.949 2.465 25
  60.004 0.9127 9
  60.032 1.5133 15
  60.957 8.8254 88
  61.012 6.3447 63
  61.072 0.1281 1
  61.964 2.2515 22
  62.018 0.5564 6
  62.973 3.6014 36
  63.008 0.3238 3
  63.969 0.2494 2
  64.969 0.267 3
  67.001 0.2814 3
  67.055 2.1546 22
  68.063 0.9652 10
  69.017 0.7656 8
  69.071 15.7308 157
  70.024 1.4622 15
  70.078 13.7199 137
  71.032 8.3001 83
  71.086 11.8653 119
  71.95 0.2488 2
  72.04 15.4811 155
  72.09 0.7756 8
  72.958 2.1341 21
  73.047 10.3434 103
  73.965 0.9922 10
  74.045 0.8546 9
  74.973 13.7667 138
  75.031 0.6474 6
  75.98 8.4932 85
  76.036 0.1965 2
  76.988 100 999
  77.422 0.2807 3
  77.717 0.1829 2
  77.995 25.5522 255
  78.389 0.1699 2
  78.717 0.127 1
  79.003 14.6787 147
  79.36 0.1192 1
  79.408 0.1134 1
  79.994 2.0263 20
  80.06 0.1253 1
  81 1.094 11
  81.071 0.4562 5
  82.079 0.5162 5
  83.032 3.5885 36
  83.087 2.5598 26
  84.039 1.2771 13
  84.094 2.3024 23
  85.048 36.0199 360
  85.1 0.6172 6
  86.055 19.9752 200
  87.059 2.9084 29
  88.053 0.6783 7
  88.989 1.3241 13
  89.043 0.273 3
  89.996 2.0635 21
  91.004 19.9168 199
  91.139 0.132 1
  92.011 9.9951 100
  92.077 0.1519 2
  93.013 2.1614 22
  94.009 0.7684 8
  95.032 0.5166 5
  97.048 3.3607 34
  98.054 1.038 10
  99.063 11.2843 113
  99.138 0.1395 1
  100.071 21.1168 211
  100.213 0.1308 1
  100.989 0.3472 3
  101.072 2.2876 23
  102.068 0.742 7
  103.004 2.2049 22
  103.059 5.947 59
  104.011 0.7337 7
  104.062 0.4454 4
  105.02 3.4613 35
  106.024 0.564 6
  107.017 0.2909 3
  111.063 2.5888 26
  112.07 1.3469 13
  113.079 25.0052 250
  114.087 47.2373 472
  115.005 0.4859 5
  115.089 6.4092 64
  116.085 1.697 17
  117.02 1.7245 17
  117.075 3.6515 36
  118.026 0.5778 6
  118.082 23.2492 232
  119.035 1.5522 16
  119.086 2.3617 24
  120.04 0.3461 3
  120.078 1.0691 11
  126.087 0.6451 6
  127.094 5.1239 51
  128.102 7.3931 74
  129.108 2.5805 26
  130.106 0.4061 4
  131.036 0.9742 10
  132.04 0.2131 2
  133.051 4.4343 44
  134.054 0.536 5
  135.048 0.3629 4
  143.036 0.2398 2
  145.051 15.3313 153
  145.321 0.6176 6
  146.053 1.9782 20
  147.067 38.3676 383
  148.072 10.6739 107
  149.066 3.4362 34
  150.07 0.7782 8
  156.134 0.606 6
  159.067 0.3871 4
  160.074 0.2096 2
  161.083 15.9221 159
  162.089 10.2392 102
  163.093 3.3323 33
  164.088 0.9475 9
  165.093 0.2379 2
  175.098 1.6348 16
  176.101 0.2426 2
  189.114 0.448 4
  203.13 0.3594 4
  217.145 4.6192 46
  218.147 0.8099 8
  219.143 0.4088 4
  229.145 0.5993 6
  231.16 2.1821 22
  232.168 22.3399 223
  233.17 4.1547 42
  234.166 1.956 20
  235.167 0.2758 3
//