ACCESSION: MSBNK-MSSJ-MSJ02038
RECORD_TITLE: (2R,3S)-(-)-Methyl syn-2,3-dihydroxyoctanoate; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2022.02.22
AUTHORS: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Osada K, Amaike M. Tetrahedron: Asymmetry. 2015 August 31;26(15-16):861-867. doi:10.1016/j.tetasy.2015.06.011.
COMMENT: JMS-T100GCV is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 70 and 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, 191.12833.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: (2R,3S)-(-)-Methyl syn-2,3-dihydroxyoctanoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₉H₁₈O₄
CH$EXACT_MASS: 190.12051
CH$SMILES: O[C@@H](CCCCC)[C@@H](O)C(=O)OC
CH$IUPAC: InChI=1S/C9H18O4/c1-3-4-5-6-7(10)8(11)9(12)13-2/h7-8,10-11H,3-6H2,1-2H3/t7-,8+/m0/s1
CH$LINK: CHEMSPIDER 57585176
CH$LINK: INCHIKEY FLIBQUYKZOKSLL-JGVFFNPUSA-N
CH$LINK: PUBCHEM CID:129322496

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 He, flow rate 1.5 ml/min.
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$CHROMATOGRAPHY: INJECTION_TEMPERATURE 210 C
AC$CHROMATOGRAPHY: RETENTION_TIME 7.54 min.

PK$SPLASH: splash10-0udi-2900000000-f5436a1a256d94e23e71
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  83.085 3.7962 38
  89.024 24.2712 242
  90.032 11.8689 119
  101.097 100 999
  102.099 5.9654 60
  190.119 3.9982 40
  191.128 32.0815 320
  192.132 4.3669 44
//