ACCESSION: MSBNK-MSSJ-MSJ02107
RECORD_TITLE: (4-(4-bromophenyl)-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 3f_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 328.08603.

CH$NAME: (4-(4-bromophenyl)-2-methylbutyl)(pentyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₂₅BrS
CH$EXACT_MASS: 328.08603
CH$SMILES: CCCCCSCC(C)CCc1ccc(Br)cc1
CH$IUPAC: InChI=1S/C16H25BrS/c1-3-4-5-12-18-13-14(2)6-7-15-8-10-16(17)11-9-15/h8-11,14H,3-7,12-13H2,1-2H3
CH$LINK: INCHIKEY JSLOQESBCRJYAE-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 11.08 min.

PK$SPLASH: splash10-003r-0009000000-2af9d45c09e4d7232116
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  328.086 96.4787 964
  329.089 17.8369 178
  330.084 100 999
  331.087 17.9517 179
  332.083 5.7563 58
//