MassBank Record: MSBNK-MSSJ-MSJ04039
ACCESSION: MSBNK-MSSJ-MSJ04039
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_i2_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$CHROMATOGRAPHY: RETENTION_TIME 11.65 min
PK$SPLASH: splash10-052f-9500000000-72486f3b77aba0ad95b9
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
27.025 6.2308 62
28.008 0.5667 6
28.033 0.8264 8
29.041 16.5165 165
30.044 0.3411 3
31.991 0.3277 3
34.997 1.7728 18
39.026 5.388 54
40.033 1.0044 10
41.041 42.7243 427
41.327 0.1485 1
42.048 5.5969 56
43.057 49.3669 493
43.345 0.131 1
44.06 1.5382 15
44.982 4.5651 46
45.99 1.5968 16
46.998 5.9323 59
48.006 0.8075 8
49.014 0.454 5
51.026 0.3508 4
53.041 6.1361 61
54.049 4.9311 49
55.057 35.51 355
56.064 7.713 77
57.073 24.2037 242
57.176 0.1281 1
58.076 0.9926 10
58.998 1.6576 17
60.006 1.2275 12
61.013 61.3647 613
61.164 0.1201 1
61.355 0.136 1
61.398 0.1791 2
62.018 2.4225 24
63.009 2.6257 26
65.041 2.6732 27
66.049 1.7489 17
67.057 39.7122 397
68.063 4.3755 44
69.073 18.497 185
70.079 2.8676 29
70.998 0.5519 6
71.088 14.8732 149
72.006 0.4651 5
72.092 0.759 8
73.014 2.4148 24
74.021 1.6515 16
75.029 2.7822 28
77.042 4.2562 43
78.049 1.724 17
79.057 27.3663 273
80.064 9.3935 94
81.073 13.2903 133
82.078 1.3718 14
83.088 6.2372 62
84.095 1.4505 14
85.014 3.34 33
85.104 6.1651 62
86.021 0.7194 7
86.107 0.409 4
87.029 3.3723 34
88.036 0.476 5
89.045 0.8142 8
91.057 7.3305 73
92.063 1.2135 12
93.073 27.9161 279
94.079 5.037 50
95.088 15.9765 160
95.49 0.1169 1
96.092 1.264 13
97.014 0.5733 6
97.104 0.959 10
98.111 0.3849 4
99.03 1.6379 16
100.036 0.3299 3
101.045 1.9829 20
102.052 0.7018 7
103.059 0.3704 4
105.073 2.0727 21
106.078 0.3372 3
107.088 17.9555 179
108.096 100 999
108.608 0.2619 3
109.103 55.3731 553
110.107 4.415 44
111.117 0.4178 4
113.044 2.5094 25
114.049 0.2613 3
115.06 0.5607 6
125.135 0.2061 2
126.143 0.2655 3
127.061 0.7661 8
128.068 0.2845 3
129.076 0.3353 3
141.076 33.6616 336
142.083 79.6819 796
142.671 0.2248 2
143.089 14.7555 147
143.521 0.1328 1
144.081 3.675 37
145.086 0.5994 6
155.092 2.2038 22
156.099 10.6139 106
157.107 7.269 73
157.209 0.125 1
158.113 3.1436 31
159.122 2.2775 23
160.122 0.2718 3
171.123 0.4284 4
173.138 3.2165 32
174.142 0.3504 4
183.123 0.3505 4
189.079 0.2423 2
191.095 0.2113 2
203.094 0.2818 3
231.125 0.2193 2
267.217 0.1882 2
268.223 1.5722 16
269.231 37.0102 370
270.234 6.8579 69
271.23 2.0694 21
272.232 0.3213 3
315.218 0.2432 2
316.226 6.0366 60
317.229 1.2399 12
318.223 0.6148 6
//
system version 2.2.8-SNAPSHOT