ACCESSION: MSBNK-MSSJ-MSJ00636
RECORD_TITLE: (4R)-4-Methylnonanoic acid; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.28
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$NAME: (4R)-4-Methylnonanoic acid
CH$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-/m1/s1
CH$LINK: CAS 124918-65-6
CH$LINK: CHEMSPIDER 5365049
CH$LINK: INCHIKEY WQTZCQIRCYSUBQ-SECBINFHSA-N
CH$LINK: PUBCHEM CID:6997340

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 7.57 min.

PK$SPLASH: splash10-00di-0900000000-0b75e74315733a671115
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  29.040 3.95 39
  29.965 0.63 6
  35.178 0.63 6
  41.124 0.69 7
  43.056 1.23 12
  43.985 0.64 6
  52.935 0.68 7
  101.061 3.33 33
  113.132 2.86 29
  115.074 8.45 84
  116.074 0.88 9
  136.122 0.96 10
  143.106 2.16 22
  155.140 0.83 8
  158.125 0.69 7
  171.140 1.95 19
  172.048 0.57 6
  172.146 100 999
  173.152 19.02 190
  173.225 0.88 9
  174.155 1.71 17
  178.129 0.63 6
  178.355 0.66 7
  199.303 0.65 6
  257.952 0.55 5
//