ACCESSION: MSBNK-MSSJ-MSJ02454
RECORD_TITLE: S-Ethyl 3,5-bis(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/MS010-HO5909-5_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 302.02001.

CH$NAME: S-Ethyl 3,5-bis(trifluoromethyl)benzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₁H₈F₆OS
CH$EXACT_MASS: 302.020004
CH$SMILES: CCSC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C11H8F6OS/c1-2-19-9(18)6-3-7(10(12,13)14)5-8(4-6)11(15,16)17/h3-5H,2H2,1H3
CH$LINK: INCHIKEY IOGBFGROAFHWCA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:102528808

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 7.10 min

PK$SPLASH: splash10-0006-1190000000-f94398af973d6c90961b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  26.016 0.5117 5
  27.024 4.1393 41
  28.006 0.8733 9
  28.031 0.3945 4
  29.039 2.2363 22
  31.99 0.5245 5
  34.996 1.4062 14
  44.98 1.3314 13
  45.988 0.5219 5
  50.016 0.4136 4
  57.014 0.3031 3
  57.988 0.6229 6
  58.996 1.2934 13
  60.003 0.8671 9
  61.011 2.8473 28
  63.022 0.1871 2
  68.995 1.0833 11
  74.016 0.6938 7
  75.005 1.5302 15
  93.013 0.2537 3
  94.022 0.6553 7
  99.004 0.8364 8
  113.019 0.3358 3
  123.004 0.3846 4
  125.02 1.867 19
  132.019 0.2423 2
  143.011 3.9335 39
  144.018 4.9282 49
  145.023 0.6209 6
  156.994 0.1648 2
  162.009 0.9117 9
  163.017 7.6071 76
  164.021 0.6811 7
  174.009 0.1737 2
  175.991 0.2367 2
  193.007 1.494 15
  194.015 4.8188 48
  195.02 0.6992 7
  212.005 0.4758 5
  213.013 36.5982 366
  213.663 0.121 1
  214.017 3.6988 37
  223.018 0.6365 6
  224.979 0.5984 6
  239.999 0.22 2
  241.008 100 999
  241.779 0.2831 3
  242.012 10.8999 109
  243.014 0.8237 8
  243.412 0.1256 1
  243.512 0.1153 1
  244.019 0.1264 1
  244.985 0.2515 3
  256.984 0.4244 4
  273.988 0.595 6
  283.021 5.9587 60
  284.024 0.8628 9
  285.018 0.3328 3
  302.02 5.9419 59
  303.024 0.8789 9
  304.02 0.331 3
//