ACCESSION: MSBNK-MSSJ-MSJ00099
RECORD_TITLE: (S)-3-methylheptyl bromide; GC-EI-TOF; MS; positive; EI; M+*.
DATE: 2019.02.08
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Akasaka K. Pheromone synthesis. Part 256: Synthesis of the four stereoisomers of 5,11-dimethylpentacosane, a new sex pheromone component of the male Galleria mellonella (L.), with high stereochemical purities as determined by the derivatization-HPLC analysis of the eight stereoisomers of 5,11-dimethyl-8-pentacosanol. Tetrahedron. 2015 Jun 17;71(24):4102-15. doi: 10.10.1016/j.tet2015.04.107
COMMENT: JMS-T100GCV is a reflectron TOF MS. Temperature of the ion source and GC-transfer line was 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 148.9966.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: (S)-3-methylheptyl bromide
CH$COMPOUND_CLASS: Synthetic compound
CH$FORMULA: C₈H₁₇Br
CH$EXACT_MASS: 192.0514
CH$SMILES: CCCC[C@H](C)CCBr
CH$IUPAC: InChI=1S/C8H17Br/c1-3-4-5-8(2)6-7-9/h8H,3-7H2,1-2H3/t8-/m0/s1
CH$LINK: CHEMSPIDER 61686166
CH$LINK: INCHIKEY PYETWEQSEZLJIH-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:71584495

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatography.
AC$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$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Ramped at 50 C for 4 min. From 70 C to 325 C at 30 C/min and held at 0.833 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.92 min

PK$SPLASH: splash10-054x-9000000000-a70f131c0d982aaa4460
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  26.016 3 28
  27.024 48 483
  28.006 1 15
  28.032 11 109
  29.040 54 538
  30.043 1 12
  31.990 1 6
  38.016 1 9
  39.024 34 338
  40.031 5 53
  41.040 82 817
  41.092 1 8
  42.047 12 120
  43.055 100 999
  43.109 1 9
  44.059 3 33
  50.017 1 9
  51.024 3 26
  52.032 1 12
  53.040 10 105
  54.047 4 36
  55.055 72 715
  55.116 1 7
  56.062 18 184
  57.071 30 302
  58.074 1 13
  65.040 1 13
  67.055 3 32
  68.063 1 8
  69.071 12 123
  70.078 14 137
  71.086 10 96
  77.040 1 7
  79.055 1 7
  81.071 1 5
  83.087 3 30
  84.094 3 34
  85.102 60 601
  86.105 4 37
  92.935 2 21
  94.933 2 20
  97.102 1 10
  106.950 4 37
  108.948 4 35
  112.126 1 9
  113.133 1 6
  134.981 1 14
  136.979 1 13
  148.997 8 76
  150.995 7 74
  164.020 1 10
  165.011 1 5
  166.018 1 10
//

MassBank Record: MSBNK-MSSJ-MSJ00099

**(S)-3-methylheptyl bromide; GC-EI-TOF; MS; positive; EI; M+*.**