ACCESSION: MSBNK-MSSJ-MSJ02442
RECORD_TITLE: S-Ethyl 2-methoxybenzothioate; GC-FI-TOF; MS; POSITIVE; 10 kV
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/HO6Y18-1_fi.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: Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 196.05580.

CH$NAME: S-Ethyl 2-methoxybenzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₀H₁₂O₂S
CH$EXACT_MASS: 196.055801
CH$SMILES: COc1ccccc1C(=O)SCC
CH$IUPAC: InChI=1S/C10H12O2S/c1-3-13-10(11)8-6-4-5-7-9(8)12-2/h4-7H,3H2,1-2H3
CH$LINK: INCHIKEY CYIZIBKLXLTRMZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:73953311

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 10 kV
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5MS 30x0.25 0.25microm 19091S-4 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temperature for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 8.88 min

PK$SPLASH: splash10-0002-0900000000-e97943f0e33906bf528a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  135.04 6.6646 67
  136.044 0.6996 7
  196.056 100 999
  197.059 11.607 116
  198.053 5.1015 51
//