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MassBank Record: MSJ00596

(3S,4R)-3,4-Epoxy-7-octene; GC-FI-TOF; MS; positive; FI; 10 kV

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

ACCESSION: MSJ00596
RECORD_TITLE: (3S,4R)-3,4-Epoxy-7-octene; GC-FI-TOF; MS; positive; FI; 10 kV
DATE: 2021.02.18
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori, Tetrahedron 74 (2018) 1444-1448, DOI:10.1016/j.tet.2018.01.052.
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, 126.10446.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (3S,4R)-3,4-Epoxy-7-octene
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C8H14O
CH$EXACT_MASS: 126.10447
CH$SMILES: CC[C@@H]1O[C@@H]1CCC=C
CH$IUPAC: InChI=1S/C8H14O/c1-3-5-6-8-7(4-2)9-8/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
CH$LINK: INCHIKEY PVSFKLZEGPBMKX-JGVFFNPUSA-N

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 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 4.13 min.

PK$SPLASH: splash10-03di-2900000000-7a60563fd64e68de5bcf
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.039 5.99 60
  70.040 2.99 30
  84.062 2.51 25
  85.064 13.16 131
  97.066 9.18 92
  98.072 4.08 41
  109.101 2.79 28
  111.080 100.00 999
  111.166 2.30 23
  112.084 10.19 102
  125.094 3.23 32
  126.104 21.53 215
  127.106 4.03 40
//

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