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MassBank Record: MSJ00637

(4R)-4-Methylnonanol; GC-FI-TOF; MS; positive; FI; 10 kV

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

ACCESSION: MSJ00637
RECORD_TITLE: (4R)-4-Methylnonanol; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.03.25
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$NAME: (4R)-4-Methylnonanol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C10H22O
CH$EXACT_MASS: 158.16707
CH$SMILES: C[C@H](CCCCC)CCCO
CH$IUPAC: InChI=1S/C10H22O/c1-3-4-5-7-10(2)8-6-9-11/h10-11H,3-9H2,1-2H3/t10-/m1/s1
CH$LINK: CAS 123402-45-9
CH$LINK: CHEMSPIDER 9322968
CH$LINK: INCHIKEY HECVGHIJHFNAIL-SNVBAGLBSA-N
CH$LINK: PUBCHEM CID:11147860

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$SPLASH: splash10-0006-2900000000-68698aef2d9a5cb4e60c
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  29.040 18.58 186
  31.019 22.61 226
  112.131 5.88 59
  140.155 100 999
  141.159 10.09 101
  157.157 10.44 104
  158.167 16.34 163
//

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