ACCESSION: MSBNK-MSSJ-MSJ04022
RECORD_TITLE: ((Heptan-2-ylthio)methyl)diphenylsilane; 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/143-2_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 328.1681.

CH$NAME: ((Heptan-2-ylthio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₀H₂₈SSi
CH$EXACT_MASS: 328.168098
CH$SMILES: CC(SC[SiH](c1ccccc1)c1ccccc1)CCCCC
CH$IUPAC: InChI=1S/C20H28SSi/c1-3-4-7-12-18(2)21-17-22(19-13-8-5-9-14-19)20-15-10-6-11-16-20/h5-6,8-11,13-16,18,22H,3-4,7,12,17H2,1-2H3
CH$LINK: INCHIKEY LNLWALBMFWLKQJ-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 11.53 min

PK$SPLASH: splash10-001i-3920000000-b81ad06764bcf5deb21a
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  27.024 2.6444 26
  28.006 1.8847 19
  28.031 0.3664 4
  29.039 8.1791 82
  31.99 0.7092 7
  39.024 1.7237 17
  40.031 0.2439 2
  41.04 13.1512 131
  41.088 0.1534 2
  42.046 1.5637 16
  43.001 0.396 4
  43.055 12.0757 121
  43.109 0.1338 1
  44.059 0.4238 4
  44.98 0.4063 4
  45.989 0.2956 3
  46.996 0.4185 4
  51.024 0.7515 8
  52.985 3.6747 37
  53.04 0.6244 6
  53.988 0.3271 3
  54.047 0.2792 3
  55.001 0.5674 6
  55.055 7.3254 73
  56.063 2.9277 29
  57.071 16.0691 161
  58.075 0.6555 7
  58.996 0.5325 5
  60.004 0.2713 3
  61.012 0.6294 6
  65.04 1.2547 13
  67.001 0.6005 6
  67.056 0.3143 3
  69.071 1.4687 15
  70.079 2.012 20
  71.086 0.3936 4
  74.02 0.4098 4
  74.973 0.9789 10
  75.028 0.8739 9
  76.985 0.3287 3
  77.04 2.7385 27
  77.993 0.2442 2
  78.047 1.0867 11
  79.001 3.1238 31
  79.055 0.7421 7
  80.004 0.3796 4
  81.017 0.4815 5
  81.071 0.2966 3
  83.087 0.869 9
  84.094 0.5109 5
  89.04 0.5325 5
  90.047 0.4608 5
  91.055 22.92 229
  91.19 0.1305 1
  92.06 1.9907 20
  93.017 2.0529 21
  93.07 0.3069 3
  94.018 0.2374 2
  97.103 0.8639 9
  98.11 0.9456 9
  103.001 2.2263 22
  104.007 0.5769 6
  105.017 31.1152 311
  105.071 5.7025 57
  106.019 3.6719 37
  106.075 0.5358 5
  107.023 1.2769 13
  108.033 0.1504 2
  112.126 0.3184 3
  115.056 0.4077 4
  117.017 0.6076 6
  118.024 0.3147 3
  119.033 2.6527 27
  120.037 0.5457 5
  121.047 0.3818 4
  128.063 0.2408 2
  129.018 1.007 10
  130.024 0.3429 3
  131.033 0.9601 10
  136.989 5.1733 52
  137.996 4.4619 45
  139.003 2.7865 28
  139.999 0.4818 5
  141.001 0.2257 2
  143.034 0.2926 3
  145.106 1.0577 11
  148.989 0.2457 2
  149.997 0.3762 4
  151.005 13.2611 132
  152.012 32.5473 325
  153.016 7.0628 71
  154.01 2.8669 29
  154.078 0.3051 3
  155.032 2.9944 30
  156.035 0.4667 5
  157.048 0.5759 6
  165.072 2.22 22
  166.077 0.5498 5
  167.033 0.396 4
  167.087 0.8788 9
  169.048 0.2427 2
  179.034 0.8942 9
  180.041 3.4626 35
  181.049 22.8662 228
  181.317 0.3734 4
  182.052 4.9566 50
  183.064 100 999
  183.735 0.2959 3
  184.067 17.7215 177
  184.691 0.1977 2
  185.064 4.4019 44
  185.673 0.113 1
  185.745 0.1174 1
  186.066 0.4748 5
  193.049 1.0872 11
  194.055 0.5021 5
  195.064 17.5998 176
  196.071 11.5649 116
  197.079 15.0796 151
  198.081 2.7936 28
  199.079 0.6616 7
  213.021 0.3146 3
  215.036 19.1701 192
  215.242 0.136 1
  216.038 3.4879 35
  217.034 1.682 17
  218.035 0.2465 2
  227.036 0.9288 9
  228.041 0.2385 2
  229.051 41.9662 419
  230.056 16.0713 161
  231.054 5.4135 54
  232.055 1.3547 14
  233.057 0.2729 3
  237.114 0.3058 3
  243.067 0.2699 3
  257.083 0.6127 6
  280.164 0.3441 3
  313.145 1.4739 15
  314.147 0.4101 4
  328.168 5.0583 51
  329.171 1.4157 14
  330.168 0.5437 5
//