MassBank Record: MSJ00096

Home Search Record Index

(S)-3-methyl-1-heptanol; GC-FI-TOF; MS; M*+; FI voltage 10 kV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00096
RECORD_TITLE: (S)-3-methyl-1-heptanol; GC-FI-TOF; MS; M*+; FI voltage 10 kV
DATE: 2018.12.05
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: Field ionization (FI) voltage, which is defined as the voltage between the emitter surface and the electrode, was 10 kV (default). Typical accuracy level expected was 10 ppm. Postrun m/z adjustment was made at a known mass, 130.1358.
COMMENT: JMS-T100GCV is a reflectron TOF (reTOF) MS. Temperature of the ion source and GC-transfer line was 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: (R)-3-methyl-1-heptanol
CH$COMPOUND_CLASS: Synthetic compound; Alkyl alcohol
CH$FORMULA: C8H18O
CH$EXACT_MASS: 130.135799999999989040588843636214733123779296875
CH$SMILES: C[C@@H](CCCC)CCO
CH$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: COMPTOX DTXSID50500222
CH$LINK: INCHIKEY MUPPEBVXFKNMCI-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:12490717

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatography.
AC$INSTRUMENT_TYPE: GC-FI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 mL.
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent), 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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 6.59 min

PK$SPLASH: splash10-03di-2900000000-4f32abd114f2b3211b82
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  29.040 8 76
  31.019 5 51
  83.090 5 48
  84.097 14 140
  85.102 5 49
  112.126 100 999
  113.130 11 115
  129.128 5 50
  130.136 30 299
  131.142 5 54
//