ACCESSION: MSBNK-MSSJ-MSJ02457
RECORD_TITLE: S-Ethyl 2-phenylbenzothioate; 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/MS013-HO5924-5_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 242.07654.

CH$NAME: S-Ethyl 2-phenylbenzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₁₄OS
CH$EXACT_MASS: 242.076536
CH$SMILES: O=C(SCC)c1ccccc1c1ccccc1
CH$IUPAC: InChI=1S/C15H14OS/c1-2-17-15(16)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11H,2H2,1H3
CH$LINK: INCHIKEY HTJDIWGWRHMWEM-UHFFFAOYSA-N

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 9.96 min

PK$SPLASH: splash10-0f89-0900000000-54c5445a5c042886e65b
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  27.024 1.7649 18
  28.007 1.1167 11
  28.03 0.1726 2
  29.039 1.051 10
  31.99 0.6336 6
  34.996 0.8543 9
  39.024 0.6562 7
  44.98 0.4361 4
  45.988 0.3022 3
  50.016 0.5684 6
  51.024 1.6472 16
  52.03 0.2992 3
  57.988 0.1576 2
  58.996 0.3206 3
  61.011 0.4321 4
  62.016 0.3187 3
  63.024 1.1242 11
  64.031 0.1509 2
  74.016 0.7582 8
  75.023 1.4771 15
  75.528 0.2259 2
  76.031 1.9683 20
  76.534 0.3132 3
  77.039 2.1911 22
  78.045 0.3054 3
  86.015 0.3082 3
  87.023 0.5282 5
  88.031 0.2376 2
  89.038 0.3284 3
  90.533 0.1662 2
  98.016 0.2892 3
  99.023 0.3415 3
  100.032 0.2333 2
  101.039 0.862 9
  102.046 0.8671 9
  103.053 0.1989 2
  113.039 0.3665 4
  115.055 0.445 4
  125.04 0.4557 5
  126.047 3.237 32
  127.054 3.3423 33
  128.059 0.4213 4
  139.055 0.5919 6
  149.039 0.1606 2
  150.047 3.0257 30
  151.055 11.0102 110
  151.188 0.2749 3
  152.062 40.8168 408
  152.193 0.8364 8
  152.503 0.1148 1
  152.617 0.18 2
  153.069 23.7441 237
  153.587 0.1302 1
  154.073 2.8996 29
  155.078 0.2325 2
  165.07 0.2459 2
  180.057 0.6854 7
  181.065 100 999
  181.547 0.2102 2
  181.731 0.2989 3
  182.068 14.8132 148
  182.672 0.1895 2
  183.071 1.3217 13
  183.647 0.1056 1
  183.719 0.1092 1
  184.035 1.5274 15
  184.18 0.1291 1
  185.041 0.7951 8
  186.041 0.1418 1
  213.038 0.4897 5
  242.077 1.924 19
  243.08 0.3259 3
  244.076 0.1286 1
//