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MassBank Record: MSBNK-MSSJ-MSJ00633

(4S)-4-Methylnonanoic acid; GC-FI-TOF; MS; positive; FI; 10 kV

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

ACCESSION: MSBNK-MSSJ-MSJ00633
RECORD_TITLE: (4S)-4-Methylnonanoic acid; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.26
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, 172.14633.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-4-Methylnonanoic acid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14638
CH$SMILES: CCCCC[C@H](C)CCC(=O)O
CH$IUPAC: InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m0/s1
CH$LINK: CHEMSPIDER 5365051
CH$LINK: INCHIKEY WQTZCQIRCYSUBQ-VIFPVBQESA-N
CH$LINK: PUBCHEM CID:6997342

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 7.58 min.

PK$SPLASH: splash10-00di-0900000000-a5046f0be33632cc5688
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.04 2.41 24
  101.061 2.72 27
  113.132 3.19 32
  115.075 7.3 73
  116.083 0.6 6
  136.124 1.09 11
  143.105 2.1 21
  155.142 0.81 8
  171.14 1.03 10
  172.146 100 999
  172.692 0.61 6
  173.151 17.14 171
  173.25 0.65 7
  174.156 1.61 16
//

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