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MassBank Record: MSJ00624

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

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

ACCESSION: MSJ00624
RECORD_TITLE: (4R)-Ethyl 4-methylheptanoate; 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$NAME: (4R)-Ethyl 4-methylheptanoate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14638
CH$SMILES: O=C(CC[C@H](C)CCC)OCC
CH$IUPAC: InChI=1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3/t9-/m1/s1
CH$LINK: INCHIKEY NYSADWJQUICPEE-SECBINFHSA-N
CH$LINK: PUBCHEM CID:92981436

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 7.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.43 min.

PK$SPLASH: splash10-00di-0900000000-eb87c691c9b631fd9b04
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  29.040 3.86 39
  84.093 1.95 19
  89.061 2.08 21
  115.074 14.08 141
  129.090 9.17 92
  143.108 3.85 38
  172.146 100 999
  173.150 14.53 145
//

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