ACCESSION: MSBNK-MSSJ-MSJ00642
RECORD_TITLE: 2,5-Heptanedione; 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 Jun Tabata, Tetrahedron 73 (2017) 6530-6541, DOI:10.1016/j.tet.2017.09.046.
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, 128.08373.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 2,5-Heptanedione
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₇H₁₂O₂
CH$EXACT_MASS: 128.08373
CH$SMILES: CC(=O)CCC(=O)CC
CH$IUPAC: InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
CH$LINK: CAS 1703-51-1
CH$LINK: CHEMSPIDER 14803
CH$LINK: INCHIKEY HGRGPAAXHOTBAM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15559

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. 50 C for 4 min and ramped at the rate of 30 C/min to 300 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 6.47 min.

PK$SPLASH: splash10-004i-0900000000-230745b7484677524036
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  98.034 6.52 65
  99.044 1.88 19
  128.084 100 999
  129.089 15.26 152
  130.090 1.49 15
//