ACCESSION: MSBNK-MSSJ-MSJ00631
RECORD_TITLE: (4S)-4-Methylheptanoic acid; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.03.16
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, 144.1150.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4S)-4-Methylheptanoic acid
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₈H₁₆O₂
CH$EXACT_MASS: 144.11503
CH$SMILES: CCC[C@H](C)CCC(=O)O
CH$IUPAC: InChI=1S/C8H16O2/c1-3-4-7(2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
CH$LINK: CAS 40482-40-4
CH$LINK: CHEMSPIDER 32991331
CH$LINK: INCHIKEY LXHFVSWWDNNDPW-ZETCQYMHSA-N
CH$LINK: PUBCHEM CID:13800368

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 6.4 min.

PK$SPLASH: splash10-0006-2900000000-585ff70ca6703d288876
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  24.235 3.35 33
  29.040 6.88 69
  43.056 6.13 61
  71.086 10.83 108
  85.100 7.96 80
  87.043 8.85 88
  101.059 25.23 252
  115.074 6.13 61
  127.112 5.20 52
  143.107 6.21 62
  144.115 100.00 999
  145.122 32.71 327
  146.125 5.92 59
//