ACCESSION: MSBNK-MSSJ-MSJ04040
RECORD_TITLE: [[(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 A180223_luo4MB/3d_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 224.1055.

CH$NAME: [[(Pentylthio)methyl]silyl]benzene
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₂H₂₀SSi
CH$EXACT_MASS: 224.105498
CH$SMILES: CCCCCSC[SiH2]c1ccccc1
CH$IUPAC: InChI=1S/C12H20SSi/c1-2-3-7-10-13-11-14-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11,14H2,1H3
CH$LINK: INCHIKEY CUZBGRAPTSVDPN-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 11.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 9.18 min

PK$SPLASH: splash10-0k96-9800000000-fe0420ea41edb92681d7
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  27.024 10.5799 106
  27.977 0.7289 7
  28.006 2.124 21
  28.031 1.0464 10
  28.985 5.1158 51
  29.039 16.4357 164
  29.083 0.2758 3
  30.042 0.3531 4
  31.99 1.1708 12
  39.024 6.9769 70
  40.031 0.9207 9
  41.039 25.02 250
  41.993 0.8084 8
  42.047 6.4181 64
  43.001 8.8659 89
  43.055 31.3071 313
  44.003 0.5867 6
  44.058 0.9581 10
  44.98 2.4749 25
  45.016 0.4499 4
  45.988 1.4306 14
  46.996 2.1648 22
  50.016 0.8812 9
  51.024 3.3983 34
  52.031 1.0456 10
  52.985 10.4049 104
  53.039 1.6558 17
  53.991 1.4213 14
  54.047 0.3544 4
  55.001 3.997 40
  55.055 6.8196 68
  56.003 0.314 3
  56.062 1.1344 11
  58.996 0.9083 9
  59.949 1.2117 12
  60.004 1.193 12
  60.957 3.9224 39
  61.012 8.9694 90
  61.964 0.7013 7
  62.015 0.422 4
  62.953 0.35 3
  62.972 0.4299 4
  63.023 0.6871 7
  65.039 3.1122 31
  65.993 1.2823 13
  67.001 2.7502 27
  67.055 0.9749 10
  68.002 0.3447 3
  68.063 1.5408 15
  69.017 0.9749 10
  69.071 9.5361 95
  70.078 2.0622 21
  71.086 1.0491 10
  72.957 1.9201 19
  73.012 0.422 4
  73.964 0.9598 10
  74.016 0.3718 4
  74.973 12.8171 128
  75.027 0.7555 8
  75.981 45.5224 455
  76.985 6.697 67
  77.039 8.0175 80
  77.099 0.2168 2
  77.978 3.6115 36
  78.047 6.1081 61
  79.001 6.2076 62
  79.055 4.0738 41
  80.006 1.1593 12
  80.06 0.322 3
  81.016 7.5267 75
  82.017 0.6431 6
  83.021 0.2785 3
  87.027 0.4584 5
  89.04 0.9074 9
  89.996 2.3727 24
  90.047 0.5539 6
  91.002 0.9176 9
  91.055 100 999
  91.473 0.334 3
  91.523 0.3082 3
  91.848 0.2501 2
  91.893 0.2083 2
  92.005 0.3633 4
  92.059 8.3218 83
  92.138 0.2621 3
  93.016 3.4533 34
  93.07 3.9175 39
  94.018 0.4277 4
  94.074 0.3664 4
  95.032 1.4786 15
  97.048 1.404 14
  98.055 1.2685 13
  101.042 0.4175 4
  102.051 0.4069 4
  103.002 3.3059 33
  103.058 0.6987 7
  104.01 1.7535 18
  105.016 49.5256 495
  106.02 7.9789 80
  107.032 55.0994 550
  108.034 6.0503 60
  109.03 1.9934 20
  112.071 1.7438 17
  113.076 0.3997 4
  117.019 1.7518 18
  117.074 2.9914 30
  118.026 1.4289 14
  118.078 0.4628 5
  119.032 8.8299 88
  120.04 26.7771 268
  121.047 18.7849 188
  122.047 2.5091 25
  123.045 0.6458 6
  131.035 2.5437 25
  132.036 0.3544 4
  133.048 0.485 5
  134.054 0.394 4
  136.988 5.8829 59
  137.992 0.9318 9
  139.004 45.0725 450
  140.006 5.9233 59
  141.001 3.5924 36
  142.002 0.3917 4
  145.051 1.7558 18
  146.056 0.6018 6
  147.064 0.4912 5
  147.12 0.3145 3
  148.07 0.7489 7
  151.004 1.3294 13
  152.012 1.587 16
  153.02 65.5869 655
  153.572 0.251 3
  153.633 0.2283 2
  154.027 48.1785 481
  154.555 0.2643 3
  155.025 9.9678 100
  156.024 3.8193 38
  157.026 0.5605 6
  165.02 0.5303 5
  167.035 1.0162 10
  176.101 1.3214 13
  177.105 0.3389 3
  181.052 0.3003 3
  207.07 0.2527 3
  209.082 6.5651 66
  210.084 1.2055 12
  211.079 0.6556 7
  223.098 2.1475 21
  224.105 19.814 198
  225.108 3.5462 35
  226.103 1.6918 17
  227.105 0.3309 3
//