ACCESSION: MSBNK-MSSJ-MSJ02109
RECORD_TITLE: (4-(2,6-dichlorophenyl)-2-methylbutyl)(pentyl)sulfane; GC-FI-TOF; MS; POSITIVE; FI; 10 kV
DATE: 2023.03.27
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Yong Luo, Yuanhong Ma, Zhaomin Hou. alpha-C-H Alkylation of Methyl Sulfides with Alkenes by a Scandium Catalyst. J. Am. Chem. Soc. 2018, 140, 114-117. DOI: 10.1021/jacs.7b11245
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data was 3g_fi.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 250 C. Resolving power (FWHM, nominal) was 7000.
COMMENT: FI voltage was 10 kV. Typical accuracy level expected was 10 ppm. Postrun m/z adjustment with known mass was 318.09758.

CH$NAME: (4-(2,6-dichlorophenyl)-2-methylbutyl)(pentyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₂₄Cl₂S
CH$EXACT_MASS: 318.09758
CH$SMILES: CCCCCSCC(C)CCc1c(Cl)cccc1Cl
CH$IUPAC: InChI=1S/C16H24Cl2S/c1-3-4-5-11-19-12-13(2)9-10-14-15(17)7-6-8-16(14)18/h6-8,13H,3-5,9-12H2,1-2H3
CH$LINK: INCHIKEY GHNXJJUFIWWEGS-UHFFFAOYSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$INSTRUMENT_TYPE: GC-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min.
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 30x0.32 0.25um 19091J-413, length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 11.15 min.

PK$SPLASH: splash10-001i-0094000000-bedad92321d12cb49674
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  282.118 9.7475 97
  283.125 100 999
  284.126 20.9281 209
  285.122 38.3408 383
  286.125 6.4263 64
  287.121 2.3188 23
  288.618 1.4431 14
  318.098 39.1042 391
  319.101 7.2886 73
  320.094 27.3082 273
  321.099 4.821 48
  322.093 5.366 54
//