ACCESSION: MSBNK-MSSJ-MSJ02054
RECORD_TITLE: (2R,3S)-(+)-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 KM150204_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$NAME: (2R,3S)-(+)-2,3-epoxyoctanal
CH$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-/m0/s1
CH$LINK: CHEMSPIDER 9979529
CH$LINK: INCHIKEY YWFUECKBUFORTA-YUMQZZPRSA-N
CH$LINK: PUBCHEM CID:11804864

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 5.6 min.

PK$SPLASH: splash10-002f-8900000000-e19d7c9c16c1eb5b2d6d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  29.039 100 999
  56.062 19.151 191
  57.032 13.6597 136
  57.071 17.1448 171
  71.012 36.4875 365
  83.086 16.7545 167
  95.082 38.8566 388
  113.056 10.1951 102
  113.093 41.1434 411
  125.09 21.2667 212
  141.087 19.418 194
  142.099 87.7097 876
  143.104 83.6631 836
//