MassBank Record: MSJ00095



 (S)-3-methyl-1-heptanol; GC-EI-TOF; MS; positive; EI; M+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00095
RECORD_TITLE: (S)-3-methyl-1-heptanol; 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 10 ppm. Postrun m/z adjustment with known mass was 130.1358.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: (S)-3-methyl-1-heptanol CH$COMPOUND_CLASS: Synthetic compound; Alkyl alcohol CH$FORMULA: C8H18O CH$EXACT_MASS: 130.1358 CH$SMILES: CCCC[C@H](C)CCO CH$IUPAC: InChI=1S/C8H18O/c1-3-4-5-8(2)6-7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1 CH$LINK: CHEMSPIDER 18556213 CH$LINK: INCHIKEY MUPPEBVXFKNMCI-QMMMGPOBSA-N CH$LINK: PUBCHEM CID:12490717 CH$LINK: COMPTOX DTXSID50500222
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 by 30 C/min and held at 0.833 min. AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C AC$CHROMATOGRAPHY: RETENTION_TIME 6.46 min
PK$SPLASH: splash10-055f-9000000000-558902c5e72560d32aa7 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 26.016 2 20 27.024 48 483 28.032 9 92 29.003 8 75 29.040 52 515 31.019 62 620 31.064 1 6 39.024 35 354 40.031 6 60 41.040 100 999 41.092 1 9 42.047 35 349 43.019 6 61 43.055 92 924 43.109 1 9 44.027 3 29 44.059 3 30 45.035 7 68 46.042 1 14 51.024 2 19 53.040 8 84 54.047 4 39 55.055 93 925 55.116 1 9 56.063 49 487 57.035 6 61 57.070 24 243 67.055 4 39 68.063 2 22 69.071 28 282 70.078 55 548 71.050 1 12 71.084 5 51 82.078 2 22 83.086 18 181 84.094 41 410 85.100 6 62 97.102 2 20 //

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