ACCESSION: MSBNK-MSSJ-MSJ02105
RECORD_TITLE: (2-methyloctyl)(phenyl)sulfane; GC-EI-TOF; MS; POSITIVE; EI; 70 V
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 3ad_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. Postrun m/z adjustment with known mass was 236.15987.

CH$NAME: (2-methyloctyl)(phenyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₅H₂₄S
CH$EXACT_MASS: 236.15987
CH$SMILES: CCCCCCC(C)CSc1ccccc1
CH$IUPAC: InChI=1S/C15H24S/c1-3-4-5-7-10-14(2)13-16-15-11-8-6-9-12-15/h6,8-9,11-12,14H,3-5,7,10,13H2,1-2H3
CH$LINK: CHEMSPIDER 57507252
CH$LINK: INCHIKEY OGNYNLZWCITRFA-UHFFFAOYSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$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$CHROMATOGRAPHY: COLUMN_NAME HP-5 30x0.32 0.25um 19091J-413, length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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 5.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 9.64 min.

PK$SPLASH: splash10-03dl-9820000000-95707da6cb27b3f60805
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  27.024 4.4152 44
  28.006 1.3442 13
  28.031 0.5791 6
  29.04 9.9148 99
  31.99 0.8018 8
  39.024 4.6617 47
  40.031 0.5365 5
  41.04 21.4847 215
  42.046 2.4517 24
  43.055 28.1936 282
  43.106 0.2827 3
  44.059 0.9278 9
  44.98 10.7071 107
  51.024 2.8588 29
  53.04 1.404 14
  55.055 13.5023 135
  56.063 5.0217 50
  57.071 17.3243 173
  58.074 0.7975 8
  58.996 0.5727 6
  65.04 4.7323 47
  66.047 2.0647 21
  67.055 1.2363 12
  68.981 1.3834 14
  69.071 6.4991 65
  70.078 2.3706 24
  71.087 15.0539 150
  72.09 0.8319 8
  73.012 1.0603 11
  77.04 5.2712 53
  78.047 1.6722 17
  79.055 1.9786 20
  83.087 2.0198 20
  84.004 0.7103 7
  84.094 1.5671 16
  85.102 7.5647 76
  91.055 2.936 29
  97.102 1.1005 11
  98.109 0.6835 7
  108.004 1.0033 10
  109.012 11.4211 114
  110.019 100 999
  110.483 0.2203 2
  111.023 7.9562 79
  111.117 0.6031 6
  112.016 4.3023 43
  115.056 0.5096 5
  117.071 0.7079 7
  121.012 0.5191 5
  123.028 29.0181 290
  124.034 9.13 91
  125.027 1.4377 14
  135.027 0.6821 7
  137.043 0.843 8
  149.044 0.9149 9
  151.059 1.228 12
  236.16 42.2704 422
  237.163 7.2959 73
  238.158 2.243 22
  239.16 0.3357 3
//