ACCESSION: MSBNK-MSSJ-MSJ04030
RECORD_TITLE: ((((3R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)thio)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/148-1_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 600.4185.
CH$NAME: ((((3R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)thio)methyl)diphenylsilane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C40H60SSi
CH$EXACT_MASS: 600.418498
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4C[C@H](SC[SiH](c5ccccc5)c5ccccc5)CC[C@]34C)[C@@H]1CC[C@@H]2[C@H](C)CCCC(C)C
CH$IUPAC: InChI=1S/C40H60SSi/c1-29(2)13-12-14-30(3)36-21-22-37-35-20-19-31-27-32(23-25-39(31,4)38(35)24-26-40(36,37)5)41-28-42(33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-11,15-18,29-32,35-38,42H,12-14,19-28H2,1-5H3/t30-,31?,32-,35+,36-,37+,38+,39+,40-/m1/s1
CH$LINK: INCHIKEY
PUMMWCORURFHSQ-COPFLUTRSA-N
AC$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$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temperature for 37.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 41.38 min
PK$SPLASH: splash10-003r-8952000000-370ffdb95a7e9918a04a
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
28.006 34.6201 346
28.055 0.5523 6
29.039 1.665 17
31.99 13.8486 138
39.024 0.7332 7
39.962 1.0699 11
41.04 5.6186 56
42.047 0.9073 9
43.055 16.2334 162
43.991 0.9319 9
44.06 0.649 6
53.041 0.75 7
55.056 16.2478 162
56.063 2.7576 28
57.071 19.029 190
58.074 1.0069 10
65.04 0.649 6
67.056 11.1261 111
68.063 2.049 20
69.072 15.1273 151
70.078 1.8151 18
71.087 9.8286 98
73.049 0.9627 10
77.04 1.9013 19
78.048 1.7646 18
79.002 0.7832 8
79.056 7.8595 79
80.062 1.6732 17
81.072 19.9166 199
81.14 0.4171 4
82.077 2.3092 23
83.088 13.5292 135
83.152 0.3704 4
84.091 1.1031 11
85.103 1.5159 15
91.056 11.5288 115
92.062 1.9547 20
93.018 0.9381 9
93.072 12.7041 127
94.079 4.1037 41
95.088 26.3199 263
95.165 0.3945 4
96.007 0.4873 5
96.092 2.2068 22
97.103 5.6105 56
98.109 0.5634 6
103.004 0.4893 5
104.063 0.7842 8
105.018 9.3201 93
105.072 6.1935 62
106.021 1.2301 12
106.079 3.2603 33
107.038 0.3849 4
107.088 14.233 142
108.095 12.0383 120
109.103 16.2497 162
109.197 0.3377 3
110.107 1.7362 17
111.119 2.4141 24
115.103 0.6495 6
117.073 1.2239 12
118.079 0.7414 7
119.033 1.6862 17
119.088 4.3029 43
120.042 0.623 6
120.095 2.2534 23
121.104 8.3382 83
122.11 2.9298 29
123.119 5.2107 52
124.125 0.6894 7
125.135 0.8852 9
131.087 1.5217 15
132.094 0.7592 8
133.022 0.4816 5
133.104 4.8893 49
134.111 3.4518 34
135.119 8.5547 85
136.125 1.6578 17
136.99 1.6617 17
137.135 1.6088 16
139.005 0.7976 8
143.086 0.3608 4
145.104 2.6431 26
146.11 0.9473 9
147.119 7.0802 71
148.126 2.0668 21
149.135 6.1854 62
150.14 0.8866 9
151.006 3.7063 37
151.15 0.9973 10
152.014 29.7996 298
153.018 6.0766 61
154.011 2.7966 28
154.078 0.394 4
155.031 0.8977 9
156.013 0.3834 4
159.12 1.8387 18
160.126 1.1257 11
161.135 5.2771 53
162.141 2.3516 23
163.151 3.4508 34
164.156 0.5662 6
165.073 0.7895 8
165.165 0.6884 7
173.136 1.5626 16
174.142 0.853 9
175.151 2.7619 28
176.156 1.2778 13
177.167 1.2018 12
180.041 0.9213 9
181.05 6.4432 64
182.054 1.6068 16
183.066 51.2922 512
183.252 0.4392 4
184.069 9.0781 91
185.066 2.443 24
185.135 0.3926 4
187.152 1.1936 12
188.158 0.8304 8
189.166 1.552 16
190.17 0.4392 4
191.005 0.7009 7
191.182 0.5787 6
193 0.331 3
193.052 0.4777 5
193.198 0.9338 9
195.066 3.9824 40
196.073 3.7679 38
197.08 5.7023 57
198.084 1.2249 12
199.077 0.4566 5
201.168 2.6859 27
202.175 1.0007 10
203.183 2.3232 23
204.189 0.5138 5
205.199 0.5051 5
206.204 0.4623 5
207.035 3.8487 38
207.213 0.5013 5
208.036 0.6196 6
215.038 8.5047 85
215.182 8.0087 80
216.041 1.4433 14
216.189 4.8066 48
217.035 0.9867 10
217.197 3.7996 38
218.205 1.0088 10
219.214 0.6264 6
227.04 0.7582 8
228.043 0.4638 5
229.053 41.5381 415
229.195 1.705 17
229.266 0.433 4
230.059 21.471 214
230.205 2.6354 26
231.068 29.4311 294
231.211 2.0793 21
232.069 6.1295 61
232.221 0.4671 5
233.065 2.6494 26
234.072 0.5066 5
241.198 0.4508 5
243.214 0.6245 6
244.22 0.5196 5
245.23 0.6187 6
247.245 1.2359 12
253.017 0.6119 6
255.214 0.4243 4
256.221 0.5965 6
257.229 7.2365 72
258.235 1.6804 17
259.246 0.5537 6
260.252 1.3317 13
261.26 1.0252 10
262.267 0.6442 6
274.267 1.3148 13
275.278 0.8866 9
281.054 1.6819 17
282.051 0.5836 6
285.261 0.7505 7
287.273 0.7043 7
288.282 0.8679 9
289.294 0.457 5
301.293 0.8275 8
302.299 0.6105 6
313.293 0.648 6
314.3 0.8785 9
315.304 0.712 7
316.316 1.5169 15
327.309 0.4623 5
328.318 0.9006 9
329.323 1.2325 12
355.34 15.0768 151
356.343 4.2398 42
357.35 0.9631 10
368.343 0.6067 6
369.354 1.8541 19
370.363 50.6678 506
371.367 15.5478 155
372.371 3.0597 31
507.357 0.4003 4
522.37 0.6576 7
552.413 3.422 34
553.42 1.6049 16
554.43 0.6168 6
600.419 3.0328 30
601.423 1.4943 15
602.427 0.6095 6
//
