MassBank Record: MSBNK-MSSJ-MSJ04041
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
//
system version 2.2.8-SNAPSHOT