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
//