ACCESSION: MSBNK-MSSJ-MSJ02050
RECORD_TITLE: (2S,3R)-(-)-2,3-epoxyoctanal; GC-FI-TOF; MS; POSITIVE; FI; 10 kV
DATE: 2023.03.27
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. Mammalian blood odorant and chirality: synthesis and sensory evaluation by humans and mice of the racemate and enantiomers of trans-4,5-epoxy-(E)-2-decenal. Tetrahedron: Asymmetry. 2015 August 31;26(15-16):861-67. doi: 10.1016/j.tetasy.2015.06.011
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: Original ID of the mass spectral data was KM150202_fi.xlsx.
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the GC-transfer line was 200 C. Resolving power (FWHM, nominal) was 7000.
COMMENT: FI voltage was 10 kV. Typical accuracy level expected was 10 ppm. Postrun m/z adjustment with known mass was 142.09938.

CH$NAME: (2S,3R)-(-)-2,3-epoxyoctanal
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₈H₁₄O₂
CH$EXACT_MASS: 142.09938
CH$SMILES: CCCCC[C@H]1O[C@@H]1C=O
CH$IUPAC: InChI=1S/C8H14O2/c1-2-3-4-5-7-8(6-9)10-7/h6-8H,2-5H2,1H3/t7-,8-/m1/s1
CH$LINK: CHEMSPIDER 4934671
CH$LINK: INCHIKEY YWFUECKBUFORTA-HTQZYQBOSA-N
CH$LINK: PUBCHEM CID:6429294

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A gas chromatograph.
AC$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$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091J-413 USD364547H (Agilent), length 30.0 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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$CHROMATOGRAPHY: INJECTION_TEMPERATURE 190 C
AC$CHROMATOGRAPHY: RETENTION_TIME 5.59 min.

PK$SPLASH: splash10-0006-7900000000-3cfc1b2d20abff6e552c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.039 68.336 683
  43.056 12.4693 125
  57.03 12.4778 125
  57.071 16.0223 160
  71.014 28.4578 284
  71.045 9.9992 100
  87.042 12.0802 121
  95.084 17.9849 180
  113.059 11.4542 114
  113.094 33.5843 336
  125.1 8.6033 86
  141.09 24.8964 249
  142.099 100 999
  143.104 39.9036 399
//