ACCESSION: MSBNK-MSSJ-MSJ02456
RECORD_TITLE: S-Ethyl 2-methylbenzothioate; 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/MS012-HOSX22-17_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 180.06089.

CH$NAME: S-Ethyl 2-methylbenzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₀H₁₂OS
CH$EXACT_MASS: 180.060886
CH$SMILES: CCSC(=O)C1=CC=CC=C1C
CH$IUPAC: InChI=1S/C10H12OS/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
CH$LINK: INCHIKEY VLFXVYVZLDPPJX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:23499960

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 8.05 min

PK$SPLASH: splash10-014i-7900000000-c6ddd612d032db70f4f3
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  26.016 0.2722 3
  27.024 2.4857 25
  28.007 0.7502 7
  28.031 0.2462 2
  29.039 1.2347 12
  31.99 0.382 4
  34.996 0.7608 8
  38.016 0.4152 4
  39.024 4.6552 47
  40.03 0.3611 4
  41.04 1.3409 13
  44.98 1.5453 15
  45.988 0.3131 3
  50.016 0.7997 8
  51.024 2.0659 21
  52.031 0.4761 5
  53.039 0.2157 2
  57.988 0.3363 3
  58.996 0.519 5
  60.004 0.1512 2
  61.011 0.7575 8
  62.016 0.9513 10
  63.024 4.0342 40
  64.031 1.3122 13
  65.04 13.7305 137
  66.043 0.7952 8
  68.981 0.2819 3
  74.016 0.3001 3
  75.024 0.31 3
  76.031 0.2028 2
  77.039 0.9641 10
  78.047 0.2573 3
  79.055 0.2982 3
  89.04 5.1534 51
  90.047 2.4324 24
  91.055 41.0807 410
  91.24 0.1082 1
  91.484 0.1033 1
  91.53 0.1178 1
  92.059 3.1956 32
  118.042 0.4534 5
  119.05 100 999
  119.59 0.2656 3
  120.053 9.2775 93
  120.352 0.1309 1
  120.795 0.0909 1
  121.012 0.5452 5
  121.056 0.5926 6
  123.028 0.1843 2
  134.02 0.1934 2
  151.022 1.3007 13
  180.061 1.2349 12
  181.065 0.165 2
//