MassBank Record: MSBNK-MSSJ-MSJ02451
ACCESSION: MSBNK-MSSJ-MSJ02451
RECORD_TITLE: S-Ethyl 4-(4'-tert-butylphenyl)benzothioate; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Hidenori Ochiai, Yuta Uetake, Takashi Niwa, and Takamitsu Hosoya; Angew. Chem. Int. Ed. 2017, 56, 2482–2486. DOI: 10.1002/anie.201611974.
COMMENT: Original ID of the mass spectral data is A_201604-1612_uetake-ochiai4MB/MS007-HO5918-1_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 250 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 298.13914.
CH$NAME: S-Ethyl 4-(4'-tert-butylphenyl)benzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C19H22OS
CH$EXACT_MASS: 298.139136
CH$SMILES: CC(C)(C)c1ccc(cc1)c1ccc(cc1)C(=O)SCC
CH$IUPAC: InChI=1S/C19H22OS/c1-5-21-18(20)16-8-6-14(7-9-16)15-10-12-17(13-11-15)19(2,3)4/h6-13H,5H2,1-4H3
CH$LINK: INCHIKEY
VHDDIYRXHVAOIO-UHFFFAOYSA-N
AC$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 ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temperature for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 11.87 min
PK$SPLASH: splash10-000i-2490000000-6f02d90633d01e012d75
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
27.024 0.9632 10
28.006 0.9247 9
29.039 2.0837 21
31.99 0.484 5
34.996 0.378 4
39.023 0.6462 6
41.039 3.6582 37
43.055 0.8263 8
55.019 0.4679 5
55.055 1.1169 11
56.062 0.2108 2
57.07 5.2759 53
61.011 0.3553 4
63.023 0.2126 2
67.055 0.3745 4
69.07 0.5503 5
71.086 0.359 4
73.046 0.2108 2
75.023 0.2915 3
76.031 1.101 11
77.039 0.5982 6
81.07 0.3349 3
82.031 2.2075 22
82.535 1.0976 11
83.039 1.8676 19
83.086 0.3541 4
83.541 0.2839 3
88.031 0.2041 2
89.039 0.6073 6
91.055 0.4644 5
95.085 0.2818 3
97.036 9.1915 92
97.102 0.2873 3
97.538 1.4283 14
102.046 0.3115 3
103.041 0.3618 4
110.043 0.29 3
111.052 2.2545 23
111.554 0.4546 5
115.054 1.2335 12
116.059 0.2384 2
117.069 0.417 4
126.046 0.4173 4
127.054 0.5738 6
127.56 0.8891 9
128.062 0.7414 7
129.068 0.1947 2
135.072 0.2968 3
139.054 0.7209 7
141.071 0.2205 2
150.046 0.6198 6
151.054 1.9356 19
152.062 5.8036 58
152.187 0.1157 1
153.069 3.8094 38
154.076 1.5112 15
155.082 0.2977 3
163.054 0.3086 3
164.062 0.4068 4
165.07 5.7803 58
165.186 0.1197 1
166.077 3.2554 33
167.083 0.811 8
176.062 1.1498 11
177.069 1.0226 10
178.077 6.0986 61
178.204 0.157 2
179.084 3.2239 32
180.089 0.5498 5
181.065 0.4832 5
189.069 0.5669 6
190.075 0.3246 3
191.085 0.6666 7
192.092 0.355 4
193.101 0.7128 7
194.109 13.1724 132
195.112 2.3238 23
196.116 0.2037 2
198.049 0.3079 3
207.032 0.6159 6
208.124 0.1796 2
209.131 0.3344 3
221.095 0.7135 7
222.102 0.6233 6
226.081 0.6552 7
237.127 100 999
237.677 0.1949 2
237.805 0.287 3
238.13 18.9372 189
238.949 0.1818 2
239.134 2.0343 20
239.462 0.1177 1
239.546 0.1326 1
240.135 0.2112 2
241.104 0.3315 3
255.085 0.1898 2
281.05 0.2399 2
283.115 0.9562 10
284.118 0.2097 2
298.139 4.6742 47
299.142 1.0429 10
300.141 0.3478 3
//
system version 2.2.8-SNAPSHOT