MassBank Record: MSJ00099



 (S)-3-methylheptyl bromide; GC-EI-TOF; MS; positive; EI; M+*. 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)