ACCESSION: MSBNK-MSSJ-MSJ02114
RECORD_TITLE: (2-adamantan-1-ylethyl)(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 3s_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 322.26942.

CH$NAME: (2-adamantan-1-ylethyl)(2-methyloctyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₂₁H₃₈S
CH$EXACT_MASS: 322.26942
CH$SMILES: CCCCCCC(C)CSCCC12CC3CC(CC(C3)C1)C2
CH$IUPAC: InChI=1S/C21H38S/c1-3-4-5-6-7-17(2)16-22-9-8-21-13-18-10-19(14-21)12-20(11-18)15-21/h17-20H,3-16H2,1-2H3
CH$LINK: INCHIKEY RPCWMLUHZMKWLE-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 11.75 min.

PK$SPLASH: splash10-052v-8901000000-deaf055af344f82fe3b3
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  27.024 2.6119 26
  28.006 1.3259 13
  28.031 0.3727 4
  29.04 8.2405 82
  31.99 0.7431 7
  39.024 2.3294 23
  40.031 0.4402 4
  41.04 22.3251 223
  42.047 2.8464 28
  43.055 27.3261 273
  44.059 0.9164 9
  44.981 1.0123 10
  45.988 0.3842 4
  46.996 1.8501 18
  53.04 2.7988 28
  54.047 0.9364 9
  55.055 20.164 201
  56.063 13.0635 131
  56.121 0.1464 1
  57.071 17.197 172
  58.074 0.7243 7
  58.996 0.6481 6
  60.004 0.6962 7
  61.012 16.4438 164
  62.014 0.5062 5
  63.008 0.6961 7
  65.04 1.6298 16
  66.047 0.6719 7
  67.056 12.2783 123
  67.121 0.1326 1
  68.062 2.0046 20
  69.071 19.1678 191
  70.078 9.096 91
  70.145 0.1214 1
  71.087 9.4705 95
  71.153 0.1248 1
  72.09 0.5244 5
  73.012 0.5693 6
  74.02 1.7963 18
  75.027 1.9057 19
  77.04 6.0568 61
  78.047 1.7021 17
  79.056 22.0169 220
  79.184 0.1406 1
  80.061 2.5794 26
  81.071 10.4782 105
  81.139 0.1441 1
  82.078 2.5464 25
  83.087 9.2324 92
  83.162 0.1144 1
  84.094 7.6787 77
  84.167 0.1239 1
  85.012 0.3869 4
  85.102 4.2061 42
  86.106 0.2904 3
  87.028 0.9178 9
  88.035 0.2243 2
  89.043 0.784 8
  91.056 11.5615 115
  91.129 0.1456 1
  92.063 4.2429 42
  93.071 19.6088 196
  94.076 2.4337 24
  95.087 3.3473 33
  96.093 0.8766 9
  97.012 0.2707 3
  97.102 5.4069 54
  98.11 4.0321 40
  99.028 0.4833 5
  99.113 0.3242 3
  101.043 3.4711 35
  102.049 0.5813 6
  103.057 0.8926 9
  104.063 0.8351 8
  105.071 8.1121 81
  106.078 3.1908 32
  107.087 8.1658 82
  107.168 0.1154 1
  108.091 0.8888 9
  109.102 0.4657 5
  111.117 3.0805 31
  112.123 0.4806 5
  113.043 0.3516 4
  115.058 0.9737 10
  116.064 0.2525 3
  117.072 1.0857 11
  118.078 0.3511 4
  119.087 4.1701 42
  120.093 1.1664 12
  121.103 1.6257 16
  125.132 0.2175 2
  126.141 12.637 126
  127.146 2.1282 21
  129.073 0.2282 2
  131.088 0.3601 4
  133.102 2.7955 28
  134.108 0.7329 7
  135.118 100 999
  135.693 0.2737 3
  136.122 11.2595 112
  136.526 0.1487 1
  137.043 0.1662 2
  137.125 0.5584 6
  147.118 0.8075 8
  149.134 1.4854 15
  158.113 4.4075 44
  159.121 37.0825 370
  160.125 4.4698 45
  161.131 6.7521 67
  162.141 10.905 109
  163.148 3.8019 38
  164.152 0.4226 4
  167.09 0.2348 2
  168.097 8.0203 80
  169.1 0.9578 10
  170.094 0.3893 4
  173.138 0.8515 9
  181.105 0.2861 3
  187.153 3.9042 39
  188.156 0.4929 5
  193.106 1.6067 16
  194.113 7.0196 70
  195.121 56.718 567
  195.813 0.1795 2
  196.127 16.3747 164
  196.79 0.136 1
  197.123 3.6092 36
  198.124 0.7538 8
  209.137 13.7458 137
  210.141 2.477 25
  211.136 0.7555 8
  223.153 2.8232 28
  224.156 0.4598 5
  237.168 1.9538 20
  238.172 0.3256 3
  251.184 1.0605 11
  252.188 0.1919 2
  265.2 0.7072 7
  279.215 1.0626 11
  280.219 0.2307 2
  307.246 0.4184 4
  321.262 2.1223 21
  322.269 33.6915 337
  323.273 8.1081 81
  324.27 2.2782 23
  325.27 0.4035 4
//