ACCESSION: MSBNK-MSSJ-MSJ02455
RECORD_TITLE: S-Ethyl 4-(4'-chlorophenyl)benzothioate; 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/MS011-HO5909-1_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 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 276.03756.

CH$NAME: S-Ethyl 4-(4'-chlorophenyl)benzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₁₃ClOS
CH$EXACT_MASS: 276.037564
CH$SMILES: Clc1ccc(cc1)c1ccc(cc1)C(=O)SCC
CH$IUPAC: InChI=1S/C15H13ClOS/c1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-10H,2H2,1H3
CH$LINK: INCHIKEY JVADLLSLPIZERJ-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 11.40 min

PK$SPLASH: splash10-014i-1690000000-a9c9de095dbb6fdae8a7
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  27.024 2.469 25
  28.006 0.8573 9
  28.031 0.2583 3
  29.039 1.5456 15
  31.99 0.4579 5
  34.996 1.2351 12
  39.024 0.3611 4
  43.055 0.3809 4
  44.98 0.5351 5
  45.988 0.3483 3
  50.016 0.9336 9
  51.023 1.4651 15
  55.055 0.3122 3
  57.071 0.3203 3
  58.996 0.4506 5
  61.011 0.6422 6
  62.016 0.3718 4
  63.023 1.1859 12
  69.071 0.2582 3
  74.016 1.1159 11
  75.023 3.1849 32
  75.527 0.8663 9
  76.031 4.1036 41
  76.533 0.3917 4
  77.039 0.7381 7
  86.015 0.2599 3
  87.024 0.5879 6
  89.04 0.2095 2
  93.012 0.3006 3
  98.016 0.4292 4
  99.023 0.9569 10
  100.03 0.4519 5
  101.039 1.3626 14
  102.046 0.9297 9
  107.513 0.991 10
  108.512 0.3487 3
  111 0.2401 2
  113.039 0.4661 5
  114.047 0.3125 3
  124.022 0.5967 6
  125.039 1.6895 17
  126.047 3.5608 36
  127.051 0.4406 4
  136.008 0.9794 10
  138.005 0.3129 3
  139.054 0.6092 6
  149.037 0.5938 6
  150.046 6.7519 67
  150.177 0.1815 2
  151.054 12.8525 128
  151.187 0.3367 3
  152.062 56.6539 566
  152.303 0.1293 1
  152.595 0.1638 2
  153.066 7.0725 71
  154.069 0.4858 5
  160.008 0.4566 5
  161.015 0.2848 3
  179.048 0.2119 2
  180.057 1.1544 12
  183.027 0.2112 2
  184.034 0.9104 9
  185.028 0.1658 2
  186.023 2.7625 28
  187.03 3.28 33
  188.024 1.1103 11
  189.028 1.0771 11
  190.032 0.1806 2
  207.032 0.3776 4
  215.026 100 999
  215.55 0.1804 2
  215.753 0.286 3
  216.029 13.3489 133
  216.778 0.18 2
  217.023 32.6058 326
  218.026 4.2526 42
  219.004 1.1537 12
  220.005 0.1972 2
  221 0.3985 4
  276.038 4.7073 47
  277.04 0.7618 8
  278.035 1.688 17
  279.039 0.2566 3
//