ACCESSION: MSBNK-MSSJ-MSJ02106
RECORD_TITLE: (4-(4-bromophenyl)-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 3f_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 328.08603.

CH$NAME: (4-(4-bromophenyl)-2-methylbutyl)(pentyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₂₅BrS
CH$EXACT_MASS: 328.08603
CH$SMILES: CCCCCSCC(C)CCc1ccc(Br)cc1
CH$IUPAC: InChI=1S/C16H25BrS/c1-3-4-5-12-18-13-14(2)6-7-15-8-10-16(17)11-9-15/h8-11,14H,3-7,12-13H2,1-2H3
CH$LINK: INCHIKEY JSLOQESBCRJYAE-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 11.08 min.

PK$SPLASH: splash10-00si-5911000000-1e67a2c341f73447e16e
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  27.024 9.44 94
  28.006 2.6411 26
  28.031 1.2256 12
  29.04 16.559 165
  30.043 0.3653 4
  31.99 1.4799 15
  34.996 0.5154 5
  38.016 0.2774 3
  39.024 7.9638 80
  40.031 1.2503 12
  41.04 41.7271 417
  41.321 0.1393 1
  42.047 9.3721 94
  42.098 0.1525 2
  43.055 37.9296 379
  44.059 1.2814 13
  44.98 5.6535 56
  45.988 2.8299 28
  46.996 10.0957 101
  47.051 0.1289 1
  48.003 0.6849 7
  48.992 0.438 4
  49.011 0.547 5
  50.016 1.1712 12
  51.024 2.8932 29
  52.031 0.785 8
  53.04 3.0008 30
  54.047 0.655 7
  55.055 14.7027 147
  56.062 1.4409 14
  57.071 0.7962 8
  57.989 0.3188 3
  58.996 2.3023 23
  60.004 2.6712 27
  61.012 58.7664 587
  61.165 0.1314 1
  61.352 0.1406 1
  61.397 0.1647 2
  62.015 2.3363 23
  63.024 3.5736 36
  64.032 1.6258 16
  65.04 2.3596 24
  66.045 0.24 2
  67.055 2.0525 21
  68.063 0.9767 10
  69.071 51.0672 510
  69.427 0.1204 1
  69.48 0.1679 2
  70.078 20.1193 201
  70.996 0.4746 5
  71.085 3.041 30
  73.012 1.4346 14
  74.019 2.4779 25
  75.027 9.3494 93
  75.099 0.1269 1
  76.032 2.0666 21
  77.04 11.073 111
  78.047 4.5419 45
  79.054 0.9828 10
  85.012 0.6332 6
  87.027 1.9893 20
  88.033 0.6212 6
  89.04 18.6623 186
  89.175 0.2794 3
  90.048 28.0369 280
  91.055 17.6959 177
  92.059 1.4503 14
  101.043 9.1514 91
  101.127 0.1386 1
  102.049 5.9443 59
  103.057 30.5995 306
  104.065 25.6398 256
  105.07 4.9386 49
  106.066 0.6116 6
  115.056 7.0776 71
  116.063 8.3372 83
  117.074 26.8039 268
  118.079 3.8938 39
  118.934 0.2134 2
  119.075 1.0889 11
  121.012 0.66 7
  122.02 1.9081 19
  123.027 2.3439 23
  124.028 0.2093 2
  127.056 1.1244 11
  128.063 4.0458 40
  129.071 10.913 109
  130.078 6.5436 65
  131.087 4.2259 42
  132.091 0.5133 5
  134.021 0.349 3
  135.028 2.1552 22
  136.034 0.7785 8
  137.042 0.4625 5
  141.071 0.4336 4
  142.079 0.3403 3
  142.951 0.4725 5
  143.087 4.0417 40
  144.094 13.7099 137
  144.949 0.4799 5
  145.102 66.273 662
  145.696 0.1898 2
  146.106 8.1097 81
  147.11 0.5715 6
  149.043 0.3462 3
  154.951 0.2288 2
  155.958 0.3374 3
  156.951 0.2494 2
  157.106 0.6576 7
  157.956 0.32 3
  158.109 0.2447 2
  159.121 2.6324 26
  160.124 0.3102 3
  161.125 0.1534 2
  163.059 0.7937 8
  168.966 100 999
  169.609 0.2797 3
  169.97 8.8403 88
  170.535 0.1733 2
  170.964 97.456 974
  171.536 0.3263 3
  171.968 8.8201 88
  172.536 0.2093 2
  172.973 0.4763 5
  177.074 3.7113 37
  178.081 1.6807 17
  179.088 1.2315 12
  180.09 0.2227 2
  180.967 0.2716 3
  181.974 70.4846 704
  182.644 0.2052 2
  182.98 21.1569 211
  183.598 0.1636 2
  183.972 68.9261 689
  184.599 0.2702 3
  184.978 20.3268 203
  185.615 0.2044 2
  185.983 1.5633 16
  193.105 0.5386 5
  194.109 0.1769 2
  194.981 2.5896 26
  195.117 0.1702 2
  195.988 0.7113 7
  196.98 2.517 25
  197.986 0.6824 7
  200.938 0.5268 5
  202.936 0.4998 5
  207.118 0.2152 2
  208.997 1.7478 17
  210.005 2.8461 28
  210.998 1.8704 19
  212.003 2.7557 28
  213.009 0.3836 4
  215.943 0.231 2
  223.012 5.8126 58
  224.019 8.95 89
  225.012 6.3946 64
  226.018 8.7367 87
  227.022 1.1447 11
  228.032 0.3766 4
  237.028 0.1959 2
  249.169 0.3585 4
  255.991 2.7662 28
  257.0 27.5764 275
  258.002 8.5626 86
  258.998 28.6652 286
  260.003 7.0665 71
  260.124 0.1492 1
  260.999 1.6195 16
  262.0 0.3142 3
  271.016 0.5227 5
  273.014 0.5358 5
  327.078 0.8804 9
  328.086 42.8623 428
  328.883 0.1272 1
  329.088 8.3319 83
  330.084 44.5344 445
  330.935 0.1622 2
  331.087 7.9409 79
  332.083 2.4218 24
  333.083 0.3881 4
//