MassBank Record: MSBNK-MSSJ-MSJ02457
ACCESSION: MSBNK-MSSJ-MSJ02457
RECORD_TITLE: S-Ethyl 2-phenylbenzothioate; 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/MS013-HO5924-5_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 242.07654.
CH$NAME: S-Ethyl 2-phenylbenzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C15H14OS
CH$EXACT_MASS: 242.076536
CH$SMILES: O=C(SCC)c1ccccc1c1ccccc1
CH$IUPAC: InChI=1S/C15H14OS/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11H,2H2,1H3
CH$LINK: INCHIKEY
HTJDIWGWRHMWEM-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.96 min
PK$SPLASH: splash10-0f89-0900000000-54c5445a5c042886e65b
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
27.024 1.7649 18
28.007 1.1167 11
28.03 0.1726 2
29.039 1.051 10
31.99 0.6336 6
34.996 0.8543 9
39.024 0.6562 7
44.98 0.4361 4
45.988 0.3022 3
50.016 0.5684 6
51.024 1.6472 16
52.03 0.2992 3
57.988 0.1576 2
58.996 0.3206 3
61.011 0.4321 4
62.016 0.3187 3
63.024 1.1242 11
64.031 0.1509 2
74.016 0.7582 8
75.023 1.4771 15
75.528 0.2259 2
76.031 1.9683 20
76.534 0.3132 3
77.039 2.1911 22
78.045 0.3054 3
86.015 0.3082 3
87.023 0.5282 5
88.031 0.2376 2
89.038 0.3284 3
90.533 0.1662 2
98.016 0.2892 3
99.023 0.3415 3
100.032 0.2333 2
101.039 0.862 9
102.046 0.8671 9
103.053 0.1989 2
113.039 0.3665 4
115.055 0.445 4
125.04 0.4557 5
126.047 3.237 32
127.054 3.3423 33
128.059 0.4213 4
139.055 0.5919 6
149.039 0.1606 2
150.047 3.0257 30
151.055 11.0102 110
151.188 0.2749 3
152.062 40.8168 408
152.193 0.8364 8
152.503 0.1148 1
152.617 0.18 2
153.069 23.7441 237
153.587 0.1302 1
154.073 2.8996 29
155.078 0.2325 2
165.07 0.2459 2
180.057 0.6854 7
181.065 100 999
181.547 0.2102 2
181.731 0.2989 3
182.068 14.8132 148
182.672 0.1895 2
183.071 1.3217 13
183.647 0.1056 1
183.719 0.1092 1
184.035 1.5274 15
184.18 0.1291 1
185.041 0.7951 8
186.041 0.1418 1
213.038 0.4897 5
242.077 1.924 19
243.08 0.3259 3
244.076 0.1286 1
//
system version 2.2.8-SNAPSHOT