ACCESSION: MSBNK-MSSJ-MSJ00638
RECORD_TITLE: (4S)-4-Methylnonanol; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.25
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori and Kazuaki Akasaka, Tetrahedron: Asymmetry 27 (2016) 182-187, DOI:10.1016/j.tetasy.2016.01.014.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7,000.
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, 158.16707.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-4-Methylnonanol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₂₂O
CH$EXACT_MASS: 158.16707
CH$SMILES: CCCCC[C@H](C)CCCO
CH$IUPAC: InChI=1S/C10H22O/c1-3-4-5-7-10(2)8-6-9-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1
CH$LINK: CHEMSPIDER 75151068
CH$LINK: INCHIKEY HECVGHIJHFNAIL-JTQLQIEISA-N
CH$LINK: PUBCHEM CID:14179224

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Agilent, Wilmington, USA) gas chromatograph.
AC$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 Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temp. for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.95 min.

PK$SPLASH: splash10-0006-2900000000-34d616dae9e0b408be6e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  29.04 16.41 164
  31.021 18.13 181
  43.057 8.48 85
  140.158 100 999
  141.161 13.02 130
  157.161 8.15 81
  158.167 14.54 145
//