ACCESSION: MSBNK-MSSJ-MSJ02460
RECORD_TITLE: S-Ethyl 2-(trifluoromethyl)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/YU6106-3_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 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 234.03262.

CH$NAME: S-Ethyl 2-(trifluoromethyl)benzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₀H₉F₃OS
CH$EXACT_MASS: 234.03262
CH$SMILES: FC(F)(F)c1ccccc1C(=O)SCC
CH$IUPAC: InChI=1S/C10H9F3OS/c1-2-15-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6H,2H2,1H3
CH$LINK: INCHIKEY XHDKGJYKPROSOE-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 8.52 min

PK$SPLASH: splash10-00di-2900000000-e1b36539002c90cd7b5f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  26.016 0.7868 8
  27.023 5.2667 53
  28.006 0.9896 10
  28.031 0.5733 6
  29.039 2.2346 22
  31.989 0.408 4
  34.996 1.5688 16
  38.016 0.2173 2
  39.023 0.5602 6
  44.98 2.0577 21
  45.988 0.9539 10
  50.016 2.6121 26
  51.023 0.8836 9
  56.98 0.2778 3
  57.014 0.7692 8
  57.988 0.9391 9
  58.996 1.3966 14
  60.003 0.4668 5
  61.011 1.3311 13
  62.015 0.3823 4
  63.023 0.3852 4
  68.006 0.2018 2
  68.995 1.1337 11
  74.016 1.7085 17
  75.023 3.9473 39
  75.084 0.0657 1
  76.031 1.5847 16
  77.037 0.2734 3
  81.014 0.4632 5
  81.988 0.1457 1
  87.006 0.0912 1
  88.012 0.1384 1
  92.99 0.2066 2
  94.022 0.6823 7
  95.029 5.6631 57
  95.106 0.0854 1
  96.034 0.4794 5
  99.005 1.301 13
  100.012 0.55 5
  101.019 0.1732 2
  106.019 0.1006 1
  107.029 0.5409 5
  108.003 0.4493 4
  114.028 0.4607 5
  118.003 0.1466 1
  119.011 0.9561 10
  120.008 0.1212 1
  123.006 0.126 1
  125.02 5.5294 55
  126.027 2.9116 29
  127.034 0.3907 4
  132.019 0.1165 1
  133.027 0.1865 2
  139.002 0.5731 6
  143.011 0.697 7
  144.018 0.8242 8
  145.026 40.1718 401
  145.622 0.1212 1
  146.03 3.3126 33
  146.487 0.0691 1
  147.033 0.1651 2
  154.023 0.1293 1
  156.993 0.7014 7
  158 0.6239 6
  166.997 1.5384 15
  168 0.1658 2
  172.014 0.2044 2
  173.021 100 999
  173.491 0.2207 2
  173.672 0.308 3
  174.025 10.083 101
  174.609 0.1837 2
  175.027 0.7213 7
  175.605 0.1067 1
  176.077 0.0851 1
  176.999 0.4926 5
  187.002 0.3887 4
  188.999 0.2339 2
  215.035 0.625 6
  234.033 1.8099 18
  235.036 0.2268 2
  236.03 0.1023 1
//