MassBank Record: MSBNK-MSSJ-MSJ02440
ACCESSION: MSBNK-MSSJ-MSJ02440
RECORD_TITLE: S-Ethyl 4-(4-methoxyphenyl)butanethioate; 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/HOSY02-1_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 238.10275.
CH$NAME: S-Ethyl 4-(4-methoxyphenyl)butanethioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C13H18O2S
CH$EXACT_MASS: 238.102751
CH$SMILES: CCSC(=O)CCCC1=CC=C(C=C1)OC
CH$IUPAC: InChI=1S/C13H18O2S/c1-3-16-13(14)6-4-5-11-7-9-12(15-2)10-8-11/h7-10H,3-6H2,1-2H3
CH$LINK: INCHIKEY
DEFKHRYGIQGFRI-UHFFFAOYSA-N
AC$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-5MS 30x0.25 0.25um 19091S-4 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 50 C for 4 min and ramped at the rate of 30 C/min to 300 C and held at the final temperature for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 10.73 min
PK$SPLASH: splash10-00c0-3900000000-fa284cb918ea7d39fd43
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
26.016 0.8698 9
27.023 9.2924 93
27.066 0.1262 1
28.006 1.0117 10
28.031 4.3116 43
29.003 0.3526 4
29.039 10.7723 108
29.079 0.133 1
31.989 0.4166 4
34.996 3.2898 33
38.015 0.3459 3
39.023 4.0358 40
40.03 0.4311 4
41.039 4.7922 48
42.011 0.5242 5
43.018 0.4639 5
44.98 2.221 22
45.988 1.3407 13
46.995 1.2067 12
50.015 1.1858 12
51.023 4.5726 46
52.031 4.048 40
53.002 0.3079 3
53.038 1.5427 15
55.018 2.3157 23
57.988 0.8713 9
58.996 1.6153 16
60.003 0.6445 6
60.975 0.4576 5
61.011 2.4936 25
62.018 1.2507 12
63.023 3.1233 31
64.031 1.541 15
65.039 5.8007 58
66.045 0.6685 7
67.054 0.3465 3
69.033 1.0051 10
74.016 0.2711 3
74.548 0.9455 9
75.025 1.2125 12
75.998 0.6722 7
76.031 0.877 9
77.039 14.8572 148
78.047 23.2488 232
79.018 0.3025 3
79.053 3.6544 37
80.059 0.2158 2
88.04 0.2197 2
88.545 0.5039 5
89.006 0.7655 8
89.039 4.3678 44
90.046 3.276 33
91.054 17.3832 174
91.188 0.1326 1
92.026 0.7399 7
92.059 1.6824 17
93.034 0.3262 3
93.07 0.4001 4
94.041 0.7668 8
102.047 0.8594 9
103.055 3.8256 38
104.029 0.298 3
104.061 1.3837 14
105.034 0.6387 6
105.07 2.9638 30
106.042 3.0344 30
107.049 1.2393 12
108.057 1.4139 14
109.065 1.1468 11
115.055 3.5472 35
116.061 1.113 11
117.07 2.2296 22
118.041 0.6785 7
119.049 4.5408 45
120.056 1.411 14
121.065 100 999
121.611 0.2763 3
122.069 8.6526 86
122.395 0.1397 1
123.071 0.5067 5
127.054 0.569 6
128.062 0.3975 4
129.07 0.3075 3
131.05 0.8573 9
132.057 0.7391 7
133.065 1.7512 17
134.073 91.7155 916
134.645 0.2629 3
135.078 18.187 182
135.48 0.1677 2
136.082 1.4562 15
144.057 6.5262 65
145.062 0.8921 9
146.072 0.2657 3
147.081 4.3048 43
148.088 3.803 38
149.096 3.8771 39
150.099 0.4513 5
153.038 0.5056 5
159.081 10.3984 104
160.084 1.3271 13
175.076 0.4678 5
176.083 1.3145 13
177.091 61.0701 610
177.684 0.1885 2
178.095 7.3027 73
178.704 0.124 1
179.098 0.6509 7
181.069 0.3963 4
209.064 0.4292 4
238.103 32.6353 326
239.106 4.6728 47
240.101 1.6873 17
241.104 0.2413 2
//
system version 2.2.8-SNAPSHOT