MassBank Record: MSBNK-MSSJ-MSJ04038
ACCESSION: MSBNK-MSSJ-MSJ04038
RECORD_TITLE: 1-[[(2-Methyloctyl)thio]methyl]-4-[(methylthio)methyl]cyclohexane; 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, Yuanhong Ma, and Zhaomin Hou; J. Am. Chem. Soc. 2018, 140, 114−117. DOI: 10.1021/jacs.7b11245.
COMMENT: Original ID of the mass spectral data is A171018_luo4MB/3y_JACS140_114_i1_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 316.2258.
CH$NAME: 1-[[(2-Methyloctyl)thio]methyl]-4-[(methylthio)methyl]cyclohexane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C18H36S2
CH$EXACT_MASS: 316.225842
CH$SMILES: CSCC1CCC(CSCC(C)CCCCCC)CC1
CH$IUPAC: InChI=1S/C18H36S2/c1-4-5-6-7-8-16(2)13-20-15-18-11-9-17(10-12-18)14-19-3/h16-18H,4-15H2,1-3H3
CH$LINK: INCHIKEY
NLSPBTGXFCJEDZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temperature for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 11.63 min
PK$SPLASH: splash10-052f-9400000000-eaab03a122a1057354cf
PK$NUM_PEAK: 232
PK$PEAK: m/z int. rel.int.
27.025 9.6687 97
27.068 0.1991 2
28.007 2.4753 25
28.033 1.3704 14
29.041 24.7075 247
30.044 0.5182 5
31.991 1.463 15
34.997 2.8098 28
35.328 0.1283 1
39.025 8.5473 85
39.055 0.1815 2
40.033 1.5277 15
41.041 63.8921 638
41.168 0.2627 3
41.325 0.3109 3
41.39 0.2161 2
41.556 0.2051 2
41.614 0.1629 2
42.048 8.4025 84
43.057 70.3551 703
43.182 0.232 2
43.293 0.2347 2
43.338 0.2221 2
43.38 0.3021 3
43.884 0.159 2
43.992 0.1947 2
44.06 2.2719 23
44.088 0.1683 2
44.982 6.7761 68
45.03 0.1409 1
45.99 2.5098 25
46.998 8.9125 89
47.081 0.1837 2
48.006 1.5118 15
48.993 0.448 4
49.014 0.9201 9
50.017 0.204 2
51.026 0.5917 6
52.033 0.3444 3
53.041 9.44 94
53.1 0.2254 2
54.049 7.8498 78
54.113 0.1727 2
55.057 53.0829 530
55.351 0.2056 2
55.426 0.1788 2
56.064 13.278 133
56.129 0.2122 2
57.073 30.2843 303
57.182 0.2462 2
57.991 0.3334 3
58.076 1.2344 12
58.998 2.4907 25
60.005 1.8918 19
61.013 97.023 969
61.293 0.2451 2
61.4 0.3592 4
61.421 0.261 3
61.641 0.2605 3
61.715 0.2084 2
61.911 0.1788 2
61.971 0.2248 2
62.019 5.7633 58
63.009 4.1489 41
64.016 0.2501 2
65.041 4.0908 41
66.049 3.4963 35
67.057 52.4682 524
67.176 0.317 3
67.417 0.1952 2
67.459 0.2363 2
67.722 0.1486 1
68.063 6.2546 62
69.072 28.5218 285
69.137 0.4261 4
70.079 5.6733 57
70.46 0.1387 1
70.998 0.9525 10
71.088 12.842 128
71.149 0.1733 2
71.207 0.2325 2
72.005 0.629 6
72.091 0.6301 6
73.014 3.8818 39
74.021 3.1097 31
75.029 4.655 47
76.035 0.516 5
77.041 6.435 64
78.048 2.6321 26
79.057 42.8889 428
79.426 0.1864 2
79.769 0.1524 2
80.064 12.7093 127
80.469 0.1689 2
80.817 0.1936 2
81.073 21.8774 219
81.206 0.193 2
81.551 0.1919 2
82.079 3.4437 34
82.148 0.1919 2
83.088 10.2664 103
83.13 0.2226 2
83.173 0.2215 2
84.005 0.7227 7
84.095 3.5435 35
85.014 8.7118 87
85.104 3.6279 36
86.02 1.8524 19
86.107 0.2643 3
87.029 5.2889 53
88.036 1.0035 10
89.045 1.1905 12
91.057 10.3645 104
91.428 0.176 2
92.063 1.548 15
92.985 0.8724 9
93.073 29.085 291
94.08 22.4937 225
95.088 39.3223 393
95.485 0.2374 2
95.993 0.1492 1
96.092 3.3675 34
97.014 0.811 8
97.104 2.7402 27
98.02 0.3021 3
98.111 1.3791 14
99.029 3.0286 30
100.035 0.7238 7
101.045 4.3282 43
102.051 0.9048 9
103.058 0.5566 6
104.06 0.1859 2
105.073 2.8246 28
106.077 0.4946 5
107.088 33.1363 331
107.244 0.2418 2
108.096 100 999
108.554 0.2665 3
108.606 0.2352 2
108.912 0.1853 2
108.941 0.2407 2
108.981 0.1766 2
109.019 0.2528 3
109.103 34.2182 342
109.252 0.3032 3
109.309 0.2188 2
110.11 5.9064 59
110.211 0.1744 2
111.029 0.2473 2
111.118 1.1126 11
112.037 0.2802 3
112.125 0.482 5
113.044 4.5761 46
113.129 0.1788 2
114.049 0.7063 7
115.06 1.0156 10
117.075 0.3356 3
121.104 0.2418 2
125.133 0.2533 3
126.142 1.4197 14
127.06 3.8084 38
127.148 0.3109 3
128.067 0.924 9
129.074 0.8231 8
131.095 0.3082 3
140.068 0.5138 5
141.076 74.9734 749
141.602 0.2895 3
141.663 0.227 2
142.082 24.1037 241
142.551 0.1875 2
142.604 0.1629 2
142.914 0.221 2
142.979 0.2029 2
143.088 7.5016 75
143.161 0.1958 2
144.081 1.2442 12
145.087 0.334 3
155.091 7.6425 76
155.19 0.1552 2
156.098 3.4366 34
157.106 4.5245 45
158.114 2.897 29
159.122 28.5224 285
160.126 3.1152 31
161.119 1.1691 12
171.125 0.1859 2
173.048 3.0248 30
173.138 3.6789 37
174.053 0.3608 4
174.142 0.4634 5
175.063 8.3647 84
176.065 0.8927 9
177.06 0.7216 7
183.124 0.408 4
188.072 0.7057 7
189.079 19.1328 191
190.086 32.1333 321
190.768 0.1974 2
191.088 5.4375 54
191.176 0.2599 3
191.232 0.1974 2
192.083 2.8581 29
192.316 0.164 2
193.087 0.3817 4
203.094 1.4965 15
204.101 0.4524 5
205.089 0.2265 2
207.035 0.3548 4
217.111 0.2182 2
225.083 0.1431 1
231.126 0.3027 3
245.127 0.1546 2
255.214 0.4195 4
259.154 0.4085 4
267.219 0.3548 4
269.231 1.1548 12
270.236 0.2813 3
300.805 0.1393 1
301.202 2.3799 24
302.207 0.5308 5
303.204 0.3394 3
315.217 0.6037 6
316.226 46.167 461
316.919 0.1799 2
316.988 0.2122 2
317.13 0.1793 2
317.229 9.6522 96
317.455 0.142 1
318.223 4.5662 46
319.227 0.8384 8
320.221 0.2544 3
//
