ACCESSION: MSBNK-MSSJ-MSJ02108
RECORD_TITLE: (4-(2,6-dichlorophenyl)-2-methylbutyl)(pentyl)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 3g_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 318.09758.

CH$NAME: (4-(2,6-dichlorophenyl)-2-methylbutyl)(pentyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₂₄Cl₂S
CH$EXACT_MASS: 318.09758
CH$SMILES: CCCCCSCC(C)CCc1c(Cl)cccc1Cl
CH$IUPAC: InChI=1S/C16H24Cl2S/c1-3-4-5-11-19-12-13(2)9-10-14-15(17)7-6-8-16(14)18/h6-8,13H,3-5,9-12H2,1-2H3
CH$LINK: INCHIKEY GHNXJJUFIWWEGS-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 11.15 min.

PK$SPLASH: splash10-06si-7960000000-98afe7160820736e71e3
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  27.024 5.6249 56
  28.006 1.6116 16
  28.031 0.7056 7
  29.04 10.1277 101
  31.99 0.9073 9
  34.996 0.3806 4
  39.024 4.4862 45
  40.031 0.6032 6
  41.04 22.8231 228
  41.13 0.1159 1
  42.047 5.0253 50
  43.055 23.0079 230
  43.148 0.1262 1
  44.059 0.7843 8
  44.98 3.8906 39
  45.988 1.7504 17
  46.996 5.642 56
  48.003 0.6293 6
  48.991 0.2637 3
  49.011 0.5071 5
  51.024 1.0819 11
  53.04 1.8039 18
  54.047 1.278 13
  55.055 20.9226 209
  56.061 1.512 15
  57.071 0.5125 5
  58.996 1.4943 15
  60.004 1.8632 19
  61.012 36.5815 365
  62.016 1.5652 16
  63.008 1.6558 17
  65.04 0.6019 6
  67.055 1.2419 12
  68.063 0.951 10
  69.071 28.3107 283
  70.078 10.8067 108
  70.996 0.2732 3
  71.086 2.5837 26
  72.985 0.6936 7
  73.012 0.9826 10
  74.019 2.2775 23
  75.027 5.7022 57
  76.032 0.7656 8
  77.04 1.5631 16
  78.046 0.3156 3
  85.012 0.4137 4
  87.027 1.6537 17
  88.033 0.4421 4
  89.041 5.3276 53
  90.045 0.5683 6
  91.055 1.6194 16
  96.985 0.3064 3
  99.001 0.9897 10
  100.998 0.3247 3
  101.041 4.8523 48
  102.049 5.9096 59
  103.058 10.1752 102
  103.135 0.1358 1
  104.065 2.4491 24
  105.07 0.6879 7
  111.0 0.4672 5
  114.047 0.2844 3
  115.056 3.1009 31
  116.063 1.091 11
  117.074 7.8228 78
  118.081 2.047 20
  119.086 0.5433 5
  123.001 3.955 40
  124.008 1.7244 17
  125.016 6.0149 60
  126.012 0.7117 7
  127.014 1.8663 19
  127.056 1.2368 12
  128.063 2.4519 24
  129.071 2.318 23
  130.078 0.7264 7
  131.09 1.7444 17
  132.962 0.7542 8
  134.02 0.3953 4
  134.96 0.4775 5
  135.027 0.3155 3
  136.009 0.5613 6
  137.017 3.0093 30
  138.024 1.5079 15
  139.016 1.0226 10
  140.021 0.4807 5
  141.071 0.5953 6
  142.079 0.6806 7
  143.087 5.7234 57
  144.093 1.5426 15
  145.105 1.1795 12
  149.017 0.8159 8
  150.024 0.8076 8
  151.03 0.9295 9
  152.024 0.2945 3
  153.03 0.278 3
  156.988 2.6519 26
  157.988 0.2553 3
  158.978 58.4934 584
  159.224 0.158 2
  159.604 0.1742 2
  159.984 9.8071 98
  160.532 0.1362 1
  160.975 37.0316 370
  161.519 0.1378 1
  161.981 6.2732 63
  162.973 5.8954 59
  163.032 7.209 72
  163.979 1.0023 10
  164.037 1.3509 13
  165.032 2.4483 24
  166.036 0.4221 4
  167.044 0.2749 3
  168.988 0.8072 8
  169.99 0.1807 2
  171.0 1.0338 10
  171.986 12.6395 126
  172.993 5.3828 54
  173.983 8.1639 82
  174.99 3.0903 31
  175.981 1.3845 14
  176.986 0.4788 5
  177.048 0.6939 7
  178.056 8.9718 90
  179.063 14.6238 146
  180.058 3.8764 39
  181.061 4.6674 47
  182.064 0.5746 6
  184.994 1.3703 14
  186.001 0.426 4
  186.991 0.8544 9
  187.998 0.2576 3
  190.95 0.5424 5
  192.948 0.3622 4
  197.019 0.2193 2
  199.01 1.1572 12
  200.016 0.4974 5
  201.009 0.7784 8
  202.013 0.317 3
  203.015 0.2018 2
  211.036 1.1893 12
  212.043 2.365 24
  213.049 9.675 97
  214.041 2.5795 26
  215.045 3.9231 39
  216.034 0.993 10
  217.032 0.4126 4
  227.064 1.006 10
  229.062 0.3659 4
  247.013 1.7197 17
  247.152 0.4331 4
  248.013 0.2554 3
  249.01 1.1811 12
  251.006 0.2092 2
  261.029 0.443 4
  263.025 0.2942 3
  282.12 1.3536 14
  283.129 100 999
  283.729 0.1789 2
  283.962 0.2659 3
  284.132 18.8036 188
  285.126 37.1239 371
  285.839 0.1633 2
  286.129 6.6882 67
  286.274 0.1214 1
  286.425 0.1295 1
  287.125 1.9454 19
  288.129 0.2666 3
  318.098 2.1329 21
  319.099 0.4494 4
  320.095 1.4407 14
  321.099 0.2927 3
  322.092 0.2682 3
//