ACCESSION: MSBNK-MSSJ-MSJ02115
RECORD_TITLE: (2-methyloctyl)(3-phenylpropyl)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 3t_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 278.20682.

CH$NAME: (2-methyloctyl)(3-phenylpropyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₈H₃₀S
CH$EXACT_MASS: 278.20682
CH$SMILES: CCCCCCC(C)CSCCCc1ccccc1
CH$IUPAC: InChI=1S/C18H30S/c1-3-4-5-7-11-17(2)16-19-15-10-14-18-12-8-6-9-13-18/h6,8-9,12-13,17H,3-5,7,10-11,14-16H2,1-2H3
CH$LINK: INCHIKEY XDBWMEMBWMERRW-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 10.71 min.

PK$SPLASH: splash10-014i-6910000000-40dd5f25025eb37c286d
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  27.024 1.5899 16
  28.006 2.7436 27
  28.031 0.2213 2
  29.04 4.243 42
  31.99 1.6428 16
  39.024 1.9183 19
  40.031 0.2094 2
  41.04 10.6967 107
  42.047 1.4491 14
  43.055 10.5594 105
  43.108 0.1318 1
  44.059 0.4119 4
  44.98 1.2653 13
  45.988 0.4049 4
  46.996 1.5649 16
  51.024 0.6744 7
  53.04 0.6067 6
  55.055 6.2741 63
  56.063 2.7802 28
  57.071 4.8944 49
  58.075 0.2315 2
  58.996 0.3875 4
  60.004 0.3522 4
  61.012 10.5641 106
  61.067 0.1391 1
  62.016 0.3927 4
  63.008 0.5008 5
  65.04 3.0753 31
  66.044 0.2614 3
  67.055 0.638 6
  69.071 4.9709 50
  70.078 1.506 15
  71.087 3.0702 31
  73.012 0.363 4
  74.019 0.5623 6
  75.027 0.8099 8
  77.04 1.4586 15
  78.047 0.9271 9
  79.055 0.8486 8
  83.087 1.8331 18
  84.094 1.0096 10
  85.102 1.2593 13
  89.041 1.0621 11
  90.047 0.3107 3
  91.056 23.9802 240
  91.189 0.1469 1
  92.061 3.3087 33
  97.102 0.7544 8
  98.109 0.393 4
  101.043 0.5065 5
  102.048 0.2504 3
  103.056 1.259 13
  104.063 1.8872 19
  105.071 5.936 59
  106.074 0.5017 5
  115.056 1.8923 19
  116.062 0.504 5
  117.071 23.8524 238
  117.208 0.9161 9
  118.079 100 999
  118.615 0.2702 3
  118.906 0.1154 1
  119.082 10.1768 102
  119.171 0.1405 1
  120.087 0.5344 5
  123.028 1.3636 14
  126.141 0.2789 3
  129.072 0.2448 2
  131.087 1.8725 19
  151.059 0.4759 5
  152.066 2.8208 28
  153.07 0.358 4
  158.114 0.3833 4
  159.121 3.8898 39
  160.126 0.489 5
  161.124 0.2209 2
  165.073 0.2794 3
  173.137 0.1815 2
  187.153 2.0305 20
  188.155 0.2557 3
  193.103 0.3292 3
  278.207 16.1965 162
  279.21 3.5148 35
  280.206 1.0216 10
  281.205 0.1946 2
//