MassBank Record: MSBNK-MSSJ-MSJ02462
ACCESSION: MSBNK-MSSJ-MSJ02462
RECORD_TITLE: S-Ethyl thiophene-2-carbothioate; 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/YU6202-3_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 172.00166.
CH$NAME: S-Ethyl thiophene-2-carbothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C7H8OS2
CH$EXACT_MASS: 172.001657
CH$SMILES: CCSC(=O)C1=CC=CS1
CH$IUPAC: InChI=1S/C7H8OS2/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
CH$LINK: CAS
59020-95-0
CH$LINK: INCHIKEY
PDQHXYFSXUGXLE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:480033
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.86 min
PK$SPLASH: splash10-03di-5900000000-afb32aee017b245da8a3
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
26.016 1.0222 10
27.023 5.2121 52
28.006 2.5106 25
28.03 0.5864 6
29.039 2.8783 29
31.99 1.5866 16
34.995 1.0683 11
37.008 0.6327 6
38.016 1.779 18
39.023 21.5712 215
39.071 0.2351 2
40.027 0.7583 8
43.99 0.2941 3
44.98 5.2604 53
45.987 0.7364 7
49.008 0.2964 3
50.015 0.8632 9
51.023 0.4307 4
53.003 1.1589 12
56.98 5.3141 53
57.987 1.95 19
58.995 1.189 12
60.002 0.3272 3
61.011 0.6722 7
68.98 1.4641 15
69.987 0.2422 2
70.995 2.8652 29
77.003 0.2428 2
80.98 1.7936 18
81.988 2.5839 26
82.995 7.0935 71
83.999 0.5532 6
84.992 0.282 3
91.054 0.2604 3
110.99 100 999
111.51 0.302 3
111.993 6.7051 67
112.293 0.163 2
112.987 4.4687 45
113.065 0.1345 1
113.99 0.3199 3
114.968 0.6634 7
126.966 0.2836 3
143.971 0.3978 4
172.002 9.4378 94
172.101 0.1646 2
173.005 0.9216 9
173.998 0.8667 9
//
system version 2.2.8-SNAPSHOT