ACCESSION: MSBNK-Eawag-EQ00063502
RECORD_TITLE: 3-Acetyl-2,5-dimethylfuran; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 635
CH$NAME: 3-Acetyl-2,5-dimethylfuran
CH$NAME: 1-(2,5-dimethylfuran-3-yl)ethanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H10O2
CH$EXACT_MASS: 138.0680796
CH$SMILES: CC1=CC(=C(O1)C)C(=O)C
CH$IUPAC: InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
CH$LINK: CAS 10599-70-9
CH$LINK: CHEBI 167367
CH$LINK: PUBCHEM CID:61527
CH$LINK: INCHIKEY KBSVBCHYXYXDAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 55447
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.373 min
MS$FOCUSED_ION: BASE_PEAK 139.0753
MS$FOCUSED_ION: PRECURSOR_M/Z 139.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 240912339.38
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-000i-2900000000-7c7db1d9e3bd4f20c58c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0648 C6H9O+ 1 97.0648 -0.16
  139.0753 C8H11O2+ 1 139.0754 -0.45
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  97.0648 1540922.5 303
  139.0753 5067590 999
//
