ACCESSION: MSBNK-MSSJ-MSJ02463
RECORD_TITLE: S-Ethyl 4-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/YU6203-4_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 196.055801.

CH$NAME: S-Ethyl 4-methoxybenzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₀H₁₂O₂S
CH$EXACT_MASS: 196.055801
CH$SMILES: CCSC(=O)C1=CC=C(C=C1)OC
CH$IUPAC: InChI=1S/C10H12O2S/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
CH$LINK: INCHIKEY SXWYEKVBZGARII-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:480029

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 9.05 min

PK$SPLASH: splash10-000i-5900000000-9c54ccda6121df3dcc53
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  26.016 0.5483 5
  27.024 3.7948 38
  28.006 1.7985 18
  28.031 0.4594 5
  29.039 2.3069 23
  31.99 1.0847 11
  34.996 0.9076 9
  38.016 1.5854 16
  39.024 1.0987 11
  44.98 1.1665 12
  45.988 0.4435 4
  50.016 2.5719 26
  51.023 1.7495 17
  52.03 0.228 2
  53.003 0.4038 4
  53.039 0.6228 6
  57.988 0.4398 4
  58.996 0.6363 6
  61.011 0.5945 6
  62.016 1.0715 11
  63.024 6.8107 68
  64.031 8.5924 86
  65.037 0.9072 9
  66.011 0.4896 5
  68.98 0.4943 5
  69.988 0.3191 3
  74.016 0.8244 8
  75.024 1.0127 10
  76.031 2.753 28
  77.039 18.4122 184
  77.166 0.1157 1
  78.043 1.5213 15
  79.055 0.8479 8
  92.026 14.9488 149
  93.03 1.0501 10
  94.995 0.2333 2
  95.05 0.3406 3
  96.004 0.6263 6
  97.011 0.2568 3
  104.026 0.9091 9
  105.032 0.2694 3
  106.042 0.2505 3
  107.05 7.1718 72
  108.003 0.3173 3
  108.053 0.6278 6
  120.021 0.2321 2
  123.999 0.4048 4
  125.005 0.2322 2
  135.044 100 999
  135.621 0.2955 3
  136.048 9.31 93
  136.459 0.158 2
  137.05 0.827 8
  139.022 1.6583 17
  196.056 3.3425 33
  197.059 0.4139 4
  198.054 0.1805 2
//