ACCESSION: MSBNK-MSSJ-MSJ02117
RECORD_TITLE: (3-(4-bromophenyl)propyl)(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 3v_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 356.11733.

CH$NAME: (3-(4-bromophenyl)propyl)(2-methyloctyl)sulfane
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₈H₂₉BrS
CH$EXACT_MASS: 356.11733
CH$SMILES: CCCCCCC(C)CSCCCc1ccc(Br)cc1
CH$IUPAC: InChI=1S/C18H29BrS/c1-3-4-5-6-8-16(2)15-20-14-7-9-17-10-12-18(19)13-11-17/h10-13,16H,3-9,14-15H2,1-2H3
CH$LINK: INCHIKEY AKVDRQCKIYUTOE-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 11.67 min.

PK$SPLASH: splash10-0002-5901000000-c9469a6101bc709c8b57
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  27.024 3.2915 33
  28.006 1.7337 17
  28.031 0.4633 5
  29.04 9.2292 92
  31.99 0.9691 10
  39.024 3.5467 35
  40.031 0.5791 6
  41.04 23.1421 231
  41.131 0.1286 1
  42.047 3.4939 35
  43.055 26.7215 267
  44.059 0.9107 9
  44.98 2.0348 20
  45.988 1.0554 11
  46.996 4.4265 44
  50.017 0.4484 4
  51.024 0.9234 9
  53.04 1.2477 12
  54.047 0.5739 6
  55.055 15.6375 156
  56.063 6.4367 64
  57.071 12.8064 128
  58.075 0.5448 5
  58.996 0.824 8
  60.004 0.7518 8
  61.012 27.9969 280
  62.015 1.0913 11
  63.024 1.4485 14
  64.032 0.6309 6
  65.04 1.1328 11
  67.056 1.5152 15
  68.063 0.5215 5
  69.071 12.3397 123
  69.14 0.1481 1
  70.078 3.438 34
  71.087 7.6874 77
  72.09 0.4672 5
  73.012 0.6874 7
  74.02 1.0502 10
  75.027 1.9133 19
  76.032 0.5832 6
  77.04 2.2954 23
  78.047 1.2507 12
  79.055 0.479 5
  81.071 0.5743 6
  82.079 0.6044 6
  83.087 4.3331 43
  84.094 2.2669 23
  85.102 2.9481 29
  87.027 0.5163 5
  88.034 0.2103 2
  89.041 7.0408 70
  90.048 9.0645 91
  90.116 0.1285 1
  91.055 8.3435 83
  92.06 0.7161 7
  97.102 1.7685 18
  98.11 0.8407 8
  101.043 0.898 9
  102.048 1.154 12
  103.056 2.1573 22
  104.063 2.4723 25
  105.071 1.1468 11
  111.118 0.279 3
  115.056 8.5578 85
  115.14 0.1327 1
  116.063 4.8729 49
  117.071 42.5656 425
  118.077 7.4202 74
  119.082 0.6097 6
  121.012 0.6724 7
  122.02 1.3523 14
  123.026 0.3927 4
  126.142 0.6834 7
  129.072 0.3185 3
  130.079 0.5247 5
  131.087 1.0585 11
  134.021 0.2604 3
  135.028 1.7679 18
  136.033 0.2537 3
  149.045 0.3704 4
  150.052 3.5457 35
  151.056 0.4957 5
  152.052 0.183 2
  158.113 0.5399 5
  159.122 11.0399 110
  160.125 1.2408 12
  161.119 0.5347 5
  168.967 14.6513 146
  169.971 1.3964 14
  170.965 14.2642 142
  171.969 1.4095 14
  173.137 0.3309 3
  181.975 1.3449 13
  182.982 3.4988 35
  183.975 1.4477 14
  184.98 3.3596 34
  185.983 0.2948 3
  187.153 4.2916 43
  188.156 0.5767 6
  189.148 0.215 2
  194.982 0.5438 5
  195.99 100 999
  196.68 0.2763 3
  196.993 10.018 100
  197.679 0.1805 2
  197.988 98.2699 982
  198.687 0.3134 3
  198.991 9.6095 96
  199.691 0.2017 2
  199.996 0.4916 5
  200.222 0.1376 1
  208.998 0.4521 5
  210.995 0.4745 5
  229.977 3.6417 36
  230.979 0.4425 4
  231.975 3.7547 38
  232.978 0.3988 4
  242.984 0.2641 3
  244.983 0.2399 2
  355.107 0.1642 2
  356.117 17.1064 171
  357.12 3.6507 36
  358.116 17.5875 176
  359.119 3.691 37
  360.115 1.0484 10
  361.115 0.1701 2
//