ACCESSION: MSBNK-MSSJ-MSJ04041
RECORD_TITLE: 1-(3,3-Diphenyl-2,3-dihydrobenzo[d][1,3]thiasilol-5-yl)pyrrolidine; 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/4b_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 373.1320.

CH$NAME: 1-(3,3-Diphenyl-2,3-dihydrobenzo[d][1,3]thiasilol-5-yl)pyrrolidine
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₃H₂₃NSSi
CH$EXACT_MASS: 373.132043
CH$SMILES: c1ccccc1[Si]1(CSc2ccc(cc21)N1CCCC1)c1ccccc1
CH$IUPAC: InChI=1S/C23H23NSSi/c1-3-9-20(10-4-1)26(21-11-5-2-6-12-21)18-25-22-14-13-19(17-23(22)26)24-15-7-8-16-24/h1-6,9-14,17H,7-8,15-16,18H2
CH$LINK: INCHIKEY LOYHVNROZVQNPA-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 14.42 min

PK$SPLASH: splash10-00di-0319000000-17dd2fffbd4204202258
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
  28.006 1.2639 13
  31.99 0.7547 8
  39.024 0.3588 4
  41.039 0.4962 5
  42.035 0.4292 4
  43.043 1.296 13
  51.024 0.4873 5
  52.985 0.6105 6
  55.055 0.2939 3
  63.024 0.4235 4
  65.04 0.4715 5
  75.024 0.2876 3
  76.032 0.2814 3
  77.04 1.9514 19
  78.046 0.7144 7
  79.001 0.3679 4
  89.04 1.1592 12
  90.047 0.4523 5
  91.055 4.1335 41
  92.059 0.3546 4
  102.046 0.245 2
  103.001 0.5222 5
  103.053 0.3255 3
  104.057 0.2696 3
  105.017 3.7112 37
  106.018 0.4691 5
  107.014 0.1811 2
  112.51 0.2847 3
  113.014 0.1931 2
  115.055 0.7812 8
  116.052 0.503 5
  117.016 0.1967 2
  117.06 0.2829 3
  119.018 0.159 2
  119.517 0.2926 3
  120.021 0.332 3
  121.013 0.2381 2
  126.016 0.7133 7
  126.52 3.3589 34
  127.023 1.2285 12
  127.523 0.473 5
  128.057 0.3271 3
  129.017 0.4034 4
  129.063 0.2266 2
  130.066 0.8258 8
  131.071 0.1735 2
  133.022 0.1674 2
  133.528 0.2794 3
  134.03 0.152 2
  134.974 0.2613 3
  135.044 0.2439 2
  136.989 0.8963 9
  139.056 0.4332 4
  140.04 0.1491 1
  141.07 0.2111 2
  141.542 0.3582 4
  142.054 0.1186 1
  142.548 0.1861 2
  144.082 0.4411 4
  147.039 0.9616 10
  147.543 3.8602 39
  148.044 0.9946 10
  148.545 0.5497 5
  148.988 0.7218 7
  149.044 0.1756 2
  149.993 0.2251 2
  151.056 0.572 6
  152.063 1.9055 19
  153.017 0.262 3
  153.069 0.6734 7
  154.074 0.2639 3
  155.032 0.47 5
  158.097 0.2323 2
  161.987 0.2069 2
  162.565 1.1203 11
  163.003 0.2185 2
  163.066 1.0468 10
  163.573 1.1136 11
  164.066 0.9291 9
  165.071 7.6151 76
  166.076 1.7124 17
  167.032 0.2617 3
  167.084 0.596 6
  169.573 0.348 3
  175.999 0.3605 4
  176.061 0.1815 2
  177.008 0.1757 2
  177.068 0.2238 2
  178.079 1.2274 12
  179.032 0.5534 6
  179.085 0.7846 8
  180.04 0.8285 8
  181.048 1.7876 18
  182.049 0.3765 4
  183.061 0.2394 2
  186.567 1.0934 11
  187.068 0.3676 4
  188.002 0.2454 2
  190.069 0.3194 3
  191.029 0.2081 2
  191.079 0.3184 3
  192.082 0.412 4
  193.047 0.8916 9
  194.052 0.3437 3
  195.063 0.5964 6
  196.064 0.1704 2
  197.044 0.3267 3
  202.08 0.2364 2
  204.032 0.5841 6
  204.083 0.7133 7
  205.043 0.4995 5
  206.045 0.3537 4
  206.098 0.3783 4
  207.037 0.6065 6
  208.054 0.207 2
  211.004 0.2777 3
  212.012 0.3149 3
  213.02 0.6343 6
  214.021 0.1825 2
  215.086 0.2234 2
  217.046 0.2067 2
  218.047 0.346 3
  219.054 0.4132 4
  220.059 0.5196 5
  221.062 0.1709 2
  223.006 0.2063 2
  225.02 1.3032 13
  226.027 0.9737 10
  227.032 0.4769 5
  228.032 0.1883 2
  228.095 0.1837 2
  229.049 0.2628 3
  231.062 0.2249 2
  232.06 0.3123 3
  233.068 0.3875 4
  234.075 0.3134 3
  234.129 0.4573 5
  239.036 1.0902 11
  240.035 1.0112 10
  241.04 0.3625 4
  241.103 0.2356 2
  243.06 0.1612 2
  246.075 0.2625 3
  251.025 0.2346 2
  252.034 0.6671 7
  253.045 0.672 7
  254.048 0.9184 9
  255.061 0.8218 8
  256.065 0.3223 3
  257.078 1.4198 14
  258.078 0.5562 6
  259.081 0.2036 2
  260.088 0.2178 2
  264.032 0.2716 3
  265.042 0.2338 2
  266.047 0.633 6
  267.059 0.7319 7
  268.064 0.6169 6
  269.075 0.4411 4
  270.085 0.5084 5
  271.092 0.3591 4
  272.095 0.2372 2
  280.061 0.3336 3
  281.059 0.2769 3
  282.078 0.8542 9
  283.091 0.5021 5
  284.092 0.3395 3
  294.078 0.5191 5
  295.083 0.3442 3
  296.092 0.4148 4
  297.098 0.1607 2
  298.105 0.4076 4
  303.066 0.2148 2
  317.083 2.2614 23
  318.084 0.6212 6
  319.082 0.2668 3
  326.137 0.7437 7
  327.14 0.2451 2
  330.08 0.2524 3
  331.086 0.37 4
  332.093 0.2671 3
  344.094 0.1991 2
  345.1 0.5518 6
  346.103 0.1916 2
  370.107 0.2302 2
  371.115 0.3454 3
  372.125 21.7084 217
  372.26 1.3392 13
  373.132 100 999
  374.134 30.6497 306
  374.532 0.1428 1
  374.761 0.2089 2
  375.132 11.5409 115
  376.133 2.4551 25
  377.132 0.4176 4
//