ACCESSION: MSBNK-MSSJ-MSJ02116
RECORD_TITLE: (3,3-diphenylpropyl)(2-methyloctyl)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 3u_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 354.23812.

CH$NAME: (3,3-diphenylpropyl)(2-methyloctyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₄H₃₄S
CH$EXACT_MASS: 354.23812
CH$SMILES: CCCCCCC(C)CSCCC(c1ccccc1)c1ccccc1
CH$IUPAC: InChI=1S/C24H34S/c1-3-4-5-8-13-21(2)20-25-19-18-24(22-14-9-6-10-15-22)23-16-11-7-12-17-23/h6-7,9-12,14-17,21,24H,3-5,8,13,18-20H2,1-2H3
CH$LINK: INCHIKEY RSYCGPRFOHXBLP-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 12.32 min.

PK$SPLASH: splash10-0006-3900000000-74891a140e55cb22d615
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  27.024 1.5172 15
  28.007 1.5162 15
  29.04 4.8147 48
  31.99 0.8511 9
  39.024 1.3467 13
  41.04 10.564 106
  41.09 0.1266 1
  42.047 1.3664 14
  43.055 19.4863 195
  44.059 0.661 7
  44.98 2.5611 26
  45.988 0.5584 6
  46.996 1.4094 14
  51.024 0.6052 6
  53.04 0.5016 5
  55.056 6.7072 67
  56.063 1.5776 16
  57.071 11.099 111
  57.129 0.1331 1
  58.075 0.4873 5
  58.996 0.4097 4
  60.004 0.4644 5
  61.012 11.3853 114
  61.075 0.1228 1
  62.015 0.3794 4
  63.008 0.5057 5
  65.04 1.0323 10
  67.056 0.6813 7
  69.071 4.5268 45
  70.077 0.4697 5
  71.087 9.6495 96
  72.09 0.5431 5
  73.012 0.3604 4
  74.02 0.6225 6
  75.027 0.573 6
  77.04 1.8408 18
  78.047 0.5961 6
  79.056 0.6214 6
  81.071 0.2948 3
  83.087 1.3729 14
  85.102 4.998 50
  86.106 0.3345 3
  87.028 0.3593 4
  89.042 0.9299 9
  91.056 17.7459 177
  92.059 1.4976 15
  101.043 0.6109 6
  102.048 0.5725 6
  103.056 3.5229 35
  104.063 0.9726 10
  105.071 0.4474 4
  110.02 0.7423 7
  115.056 8.2614 83
  116.063 16.843 168
  117.071 7.9914 80
  118.075 0.8876 9
  123.028 8.1501 81
  124.032 0.7986 8
  125.025 0.3653 4
  127.056 0.2269 2
  127.148 0.1686 2
  128.064 1.0893 11
  129.071 0.4074 4
  137.043 1.3667 14
  139.056 0.67 7
  141.072 0.5754 6
  149.044 0.544 5
  151.056 0.7722 8
  152.064 8.4122 84
  153.068 1.4838 15
  159.122 0.3748 4
  163.057 0.4633 5
  164.064 0.9022 9
  165.072 18.6515 186
  166.078 8.0107 80
  167.087 20.6608 206
  168.092 3.7462 37
  169.097 0.3477 3
  173.138 0.2429 2
  176.063 0.2175 2
  177.071 0.2878 3
  178.079 4.2982 43
  179.087 14.4865 145
  180.092 3.0296 30
  181.101 0.9034 9
  187.153 20.4235 204
  187.343 0.1271 1
  188.156 2.6311 26
  189.072 0.2164 2
  189.15 0.9664 10
  191.087 0.5171 5
  192.095 0.3522 4
  193.103 50.6052 506
  193.235 1.5829 16
  193.598 0.1592 2
  193.716 0.1909 2
  194.11 100 999
  194.8 0.3256 3
  195.114 15.8922 159
  195.789 0.211 2
  196.118 1.2245 12
  196.308 0.1727 2
  197.044 0.2553 3
  207.033 0.2565 3
  236.16 6.715 67
  237.164 1.1606 12
  238.158 0.3561 4
  354.238 17.545 175
  355.242 4.9397 49
  356.239 1.3218 13
  357.238 0.2643 3
//