MassBank Record: MSJ00097



 (R)-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: MSJ00097
RECORD_TITLE: (R)-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$NAME: (R)-3-methylheptyl bromide CH$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-/m1/s1 CH$LINK: CHEMSPIDER 61632195 CH$LINK: INCHIKEY PYETWEQSEZLJIH-MRVPVSSYSA-N CH$LINK: PUBCHEM CID:101151527
AC$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-9000000000-932ddb5c29780d66b46a PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 26.017 3 27 27.024 49 488 28.007 1 12 28.032 11 111 29.040 54 543 30.043 1 12 31.990 1 5 38.017 1 9 39.024 34 343 40.032 5 52 41.040 82 818 41.093 1 8 42.047 12 118 43.055 100 999 43.109 1 9 44.059 3 32 50.017 1 9 51.024 3 26 52.032 1 13 53.040 11 106 54.047 4 35 55.055 72 718 55.116 1 7 56.063 19 186 57.071 30 301 58.074 1 13 65.040 1 13 67.056 3 33 68.063 1 8 69.071 12 123 70.079 14 139 71.086 10 96 72.090 1 5 77.040 1 7 79.056 1 7 81.071 1 5 83.087 3 29 84.094 3 34 85.102 59 592 86.105 4 37 92.935 2 21 94.933 2 21 97.102 1 10 106.950 4 37 108.948 4 36 112.125 1 9 113.133 1 6 134.981 1 14 136.979 1 14 148.997 8 76 150.995 7 73 164.020 1 10 165.011 1 5 166.018 1 10 //