ACCESSION: MSBNK-MSSJ-MSJ02443
RECORD_TITLE: S-Dodecyl 4-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/HO5907-11_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 382.23304.

CH$NAME: S-Dodecyl 4-phenylbenzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₅H₃₄OS
CH$EXACT_MASS: 382.233036
CH$SMILES: O=C(SCCCCCCCCCCCC)c1ccc(cc1)c1ccccc1
CH$IUPAC: InChI=1S/C25H34OS/c1-2-3-4-5-6-7-8-9-10-14-21-27-25(26)24-19-17-23(18-20-24)22-15-12-11-13-16-22/h11-13,15-20H,2-10,14,21H2,1H3
CH$LINK: INCHIKEY KCGFUFKCWLTJKF-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$CHROMATOGRAPHY: COLUMN_NAME HP-5MS 30x0.25 0.25microm 19091S-4 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 50 C for 4 min and ramped at the rate of 30 C/min to 300 C and held at the final temperature for 7.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 16.10 min

PK$SPLASH: splash10-001i-1900000000-85630874ec9c8e4d651e
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  27.023 0.4772 5
  28.005 0.6809 7
  29.039 1.3727 14
  39.023 0.3708 4
  41.039 3.3374 33
  42.046 0.5865 6
  43.055 4.6549 47
  44.979 0.2608 3
  46.995 0.3635 4
  51.023 0.2676 3
  55.054 2.4189 24
  56.061 0.3642 4
  57.07 1.7244 17
  61.011 0.2996 3
  67.055 0.3951 4
  69.07 0.9381 9
  71.086 0.308 3
  73.047 0.5539 6
  75.023 0.2749 3
  76.031 0.2732 3
  77.038 0.5829 6
  83.085 0.2481 2
  87.027 0.6015 6
  101.041 0.3773 4
  102.046 0.421 4
  115.056 0.2724 3
  126.047 0.6716 7
  127.054 1.3585 14
  135.062 0.2146 2
  150.047 0.6179 6
  151.055 3.6892 37
  152.062 17.3398 173
  152.193 0.3962 4
  153.069 9.3634 94
  154.074 1.1747 12
  155.083 0.1922 2
  180.058 0.2421 2
  181.065 100 999
  181.546 0.2005 2
  181.73 0.2879 3
  182.068 13.7898 138
  182.69 0.1846 2
  183.071 1.116 11
  183.702 0.109 1
  184.035 0.2261 2
  185.042 0.5381 5
  207.032 0.8475 8
  214.045 0.4424 4
  253.016 0.2076 2
  281.052 0.4349 4
  322.229 0.3098 3
  341.018 0.1577 2
  382.233 1.9101 19
  383.237 0.5111 5
  384.233 0.1434 1
//