ACCESSION: MSBNK-MSSJ-MSJ00641
RECORD_TITLE: 2,5-Heptanedione; GC-EI-TOF; MS; positive; EI; 70 V
DATE: 2021.03.01
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 (refTOF) mass spectrometer. Temperatures of the ion source and GC-transfer line were 200 C and 250 C. Resolving power (FWHM, nominal) was 7,000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. Postrun m/z adjustment with known mass was 99.0446.
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$LINK: CHEMSPIDER 14803
CH$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-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5 19091 J-413 USD364547H (Agilent, Wilmington, USA), length 30 m, I.D. 0.32 mm, thickness 0.25 micrometer.
AC$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 6.46 min.

PK$SPLASH: splash10-054p-9000000000-dd937895bff880ff099a
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  26.016 2.87 34
  27.024 18.15 216
  27.048 0.20 2
  27.095 0.14 2
  28.006 1.05 12
  28.031 7.87 93
  28.071 0.14 2
  29.003 1.24 15
  29.039 30.67 364
  29.082 0.35 4
  30.043 0.69 8
  31.019 0.68 8
  31.990 0.61 7
  38.016 0.48 6
  39.024 3.60 43
  40.031 0.45 5
  41.004 0.26 3
  41.039 3.08 37
  42.011 5.40 64
  42.046 0.35 4
  43.018 84.10 999
  43.055 2.03 24
  43.311 0.25 3
  43.341 0.28 3
  43.553 0.20 2
  43.781 0.12 1
  43.807 0.12 1
  43.827 0.14 2
  44.022 2.09 25
  45.034 0.50 6
  50.017 0.42 5
  51.024 0.59 7
  53.003 0.42 5
  53.039 1.35 16
  54.011 0.31 4
  54.046 0.22 3
  55.019 3.99 47
  55.055 0.75 9
  56.026 2.48 29
  57.034 54.53 648
  57.184 0.14 2
  57.366 0.16 2
  58.038 2.14 25
  59.045 0.17 2
  65.039 0.25 3
  67.055 0.75 9
  69.034 0.23 3
  69.071 0.16 2
  70.042 0.62 7
  71.050 13.87 165
  71.152 0.11 1
  72.055 0.88 10
  73.064 0.21 3
  81.034 1.24 15
  85.065 2.84 34
  86.072 0.62 7
  91.056 0.23 3
  95.050 0.98 12
  98.037 0.76 9
  99.045 73.54 874
  99.474 0.20 2
  99.536 0.25 3
  99.797 0.13 2
  99.921 0.16 2
  100.048 3.83 46
  100.220 0.13 2
  101.048 0.40 5
  113.061 0.92 11
  128.084 0.99 12
//