ACCESSION: MSBNK-MSSJ-MSJ02441
RECORD_TITLE: S-Ethyl 2-methoxybenzothioate; 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/HO6Y18-1_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 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-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$CHROMATOGRAPHY: COLUMN_NAME HP-5MS 30x0.25 0.25microm 19091S-4 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$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 8.89 min

PK$SPLASH: splash10-000i-9800000000-e1d19d5570a4532b1184
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  26.016 2.3861 24
  27.024 10.7284 107
  28.006 1.4637 15
  28.032 1.8121 18
  29.04 5.4002 54
  34.997 3.1433 31
  37.009 0.6149 6
  38.016 1.7368 17
  39.024 2.0934 21
  44.981 3.1368 31
  45.99 2.1604 22
  46.996 0.7065 7
  50.016 4.1671 42
  51.024 6.0298 60
  52.032 0.7343 7
  53.003 1.1677 12
  53.045 0.5266 5
  57.989 1.6518 17
  58.997 2.5349 25
  60.004 0.7359 7
  61.013 2.0312 20
  62.017 1.7712 18
  63.024 8.272 83
  64.032 7.0781 71
  65.039 1.8268 18
  68.983 0.9436 9
  74.017 1.4604 15
  75.026 1.4146 14
  76.032 2.8358 28
  77.04 27.9609 279
  78.044 2.5349 25
  79.056 2.8375 28
  92.027 15.1065 151
  92.111 0.4514 5
  93.031 1.2854 13
  105.034 1.4752 15
  109.013 0.7458 7
  111.03 0.6754 7
  112.615 0.4775 5
  120.022 2.2471 22
  135.045 100 999
  135.288 0.5299 5
  135.577 0.4187 4
  136.048 8.3881 84
  137.05 0.7278 7
  157.453 0.4268 4
  196.056 2.4973 25
//