ACCESSION: MSBNK-MSSJ-MSJ02102
RECORD_TITLE: ((3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)(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 3ab_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 530.48852.

CH$NAME: ((3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)(2-methyloctyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₃₆H₆₆S
CH$EXACT_MASS: 530.48852
CH$SMILES: CCCCCCC(C)CS[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
CH$IUPAC: InChI=1S/C36H66S/c1-8-9-10-11-14-27(4)25-37-30-20-22-35(6)29(24-30)16-17-31-33-19-18-32(28(5)15-12-13-26(2)3)36(33,7)23-21-34(31)35/h26-34H,8-25H2,1-7H3/t27?,28-,29+,30-,31+,32-,33+,34+,35+,36-/m1/s1
CH$LINK: INCHIKEY YONZLTRSAZYGNK-VTIBAPMJSA-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 11.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 20.2 min.

PK$SPLASH: splash10-05fr-9836010000-04bc97b83ea8c121824f
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  27.024 0.974 10
  28.006 4.313 43
  29.04 3.5926 36
  31.99 2.5225 25
  39.024 0.7431 7
  41.04 10.142 101
  42.047 1.6086 16
  43.055 27.0299 270
  44.059 0.8924 9
  46.996 0.5915 6
  53.04 0.8004 8
  55.056 19.0635 190
  55.115 0.2263 2
  56.063 5.3892 54
  57.071 25.8461 258
  58.075 1.1089 11
  61.012 0.562 6
  67.056 11.8192 118
  68.063 2.484 25
  69.071 19.2 192
  69.133 0.238 2
  70.078 2.7891 28
  71.087 14.4832 145
  72.091 0.8015 8
  75.028 0.8481 8
  77.04 1.3234 13
  78.047 0.684 7
  79.056 8.9996 90
  80.062 1.87 19
  81.071 22.7832 228
  81.14 0.2836 3
  82.077 2.7981 28
  83.087 14.4646 145
  84.093 1.6711 17
  85.103 2.9092 29
  87.028 0.6249 6
  91.056 8.3458 83
  92.062 1.8311 18
  93.071 15.0142 150
  94.079 6.1902 62
  95.087 27.3574 273
  96.091 2.5679 26
  97.103 6.2443 62
  98.108 0.7115 7
  101.043 2.153 22
  103.056 0.5915 6
  104.064 1.2297 12
  105.071 8.5785 86
  106.079 4.6884 47
  107.087 18.7075 187
  107.169 0.2466 2
  108.095 22.2377 222
  108.173 0.2659 3
  109.102 17.5455 175
  109.185 0.2284 2
  110.107 1.6821 17
  111.118 2.9655 30
  115.058 0.9599 10
  115.103 1.3394 13
  117.072 2.1827 22
  118.078 0.9113 9
  119.087 6.1807 62
  120.094 3.3967 34
  121.103 11.4912 115
  122.11 4.5049 45
  123.118 6.3919 64
  124.123 0.875 9
  125.134 0.9859 10
  126.141 0.8355 8
  127.149 0.5588 6
  129.072 0.5812 6
  131.087 2.4119 24
  132.094 0.8163 8
  133.103 7.2796 73
  134.11 5.9994 60
  135.118 12.8468 128
  136.124 3.0175 30
  137.134 2.0286 20
  141.075 0.5939 6
  143.088 0.4201 4
  145.103 4.4097 44
  146.109 1.5343 15
  147.119 11.6118 116
  148.125 3.5649 36
  149.134 8.0972 81
  150.139 1.238 12
  151.149 1.1169 11
  152.156 0.4584 5
  157.105 0.5495 5
  158.114 14.5626 145
  159.121 15.1488 151
  159.222 0.2359 2
  160.124 3.6657 37
  161.134 8.6639 87
  162.141 4.4002 44
  163.149 4.2151 42
  164.154 0.7191 7
  165.165 0.807 8
  173.134 2.5614 26
  174.141 1.3407 13
  175.15 4.1423 41
  176.156 1.9493 19
  177.165 1.5415 15
  179.181 0.595 6
  181.106 0.5046 5
  187.15 2.1622 22
  188.157 1.357 14
  189.165 2.4917 25
  190.171 0.5808 6
  191.181 0.6746 7
  193.104 0.4132 4
  193.197 1.2761 13
  199.15 0.432 4
  201.166 4.9732 50
  202.172 2.1828 22
  203.181 3.3229 33
  204.185 0.6086 6
  205.196 0.6294 6
  206.204 0.8892 9
  207.034 1.2366 12
  207.211 0.7438 7
  215.181 18.6741 187
  216.188 11.5322 115
  217.196 5.8565 59
  218.201 1.2561 13
  219.211 0.7184 7
  220.219 0.7104 7
  229.197 1.6845 17
  230.205 5.2603 53
  231.211 3.754 38
  232.216 0.7577 8
  233.227 0.6026 6
  241.197 0.538 5
  243.212 0.9534 10
  244.218 0.9848 10
  245.226 0.9152 9
  247.244 1.9038 19
  248.249 0.6074 6
  249.169 1.3458 13
  250.176 0.8455 8
  255.213 0.4537 5
  256.22 0.8292 8
  257.228 15.684 157
  258.231 3.3414 33
  259.24 0.9336 9
  260.251 2.524 25
  261.258 1.5998 16
  262.265 1.4676 15
  263.27 0.3433 3
  273.258 0.5297 5
  274.266 3.1061 31
  275.273 1.5137 15
  276.279 0.3953 4
  281.053 0.4765 5
  285.259 1.1248 11
  286.263 0.5164 5
  287.274 1.0496 10
  288.282 1.6475 16
  289.288 0.6923 7
  299.274 0.4536 5
  300.281 0.9366 9
  301.29 1.3585 14
  302.297 1.055 11
  303.304 0.4007 4
  313.289 1.2258 12
  314.296 1.5717 16
  315.305 1.3488 13
  316.314 2.0327 20
  317.317 0.4902 5
  327.304 0.6566 7
  328.313 1.7338 17
  329.322 2.4286 24
  330.325 0.5916 6
  341.321 0.5298 5
  342.329 0.4368 4
  355.337 31.1549 311
  356.341 8.8069 88
  357.345 1.3068 13
  369.353 2.0513 20
  370.36 100 999
  371.364 30.1782 301
  372.368 4.3812 44
  373.371 0.5129 5
  389.325 0.5872 6
  403.34 0.4627 5
  404.347 1.2976 13
  405.35 0.4009 4
  417.356 0.4029 4
  515.464 0.4803 5
  529.482 0.3642 4
  530.489 19.8941 199
  531.492 8.0049 80
  532.491 2.4218 24
  533.491 0.5612 6
//