ACCESSION: MSBNK-Eawag-EQ00348605
RECORD_TITLE: Hymexazol; LC-ESI-QFT; MS2; CE: 75%; 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 3486
CH$NAME: Hymexazol
CH$NAME: 5-methyl-1,2-oxazol-3-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H5NO2
CH$EXACT_MASS: 99.0320284
CH$SMILES: CC1=CC(=O)NO1
CH$IUPAC: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
CH$LINK: CAS 10004-44-1
CH$LINK: CHEBI 5827
CH$LINK: KEGG C11103
CH$LINK: PUBCHEM CID:24781
CH$LINK: INCHIKEY KGVPNLBXJKTABS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23167
AC$INSTRUMENT: Exploris 240 Thermo Scientific
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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-123
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 2.158 min
MS$FOCUSED_ION: BASE_PEAK 100.0392
MS$FOCUSED_ION: PRECURSOR_M/Z 100.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0udi-6900000000-2c88793a544feafdd1f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0179 C2H3O+ 1 43.0178 0.29
  44.0131 CH2NO+ 1 44.0131 -0.2
  44.0495 C2H6N+ 1 44.0495 -0.05
  45.0335 C2H5O+ 1 45.0335 -0.2
  54.0338 C3H4N+ 1 54.0338 -0.02
  55.0179 C3H3O+ 1 55.0178 0.34
  56.0494 C3H6N+ 1 56.0495 -0.54
  72.0443 C3H6NO+ 1 72.0444 -1.51
  82.0288 C4H4NO+ 1 82.0287 1.07
  100.0393 C4H6NO2+ 1 100.0393 -0.24
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.0179 2014171.9 40
  44.0131 1787013.6 36
  44.0495 6207111 125
  45.0335 1755304.8 35
  54.0338 15580535 314
  55.0179 1317183.4 26
  56.0494 2343218 47
  72.0443 1242600.6 25
  82.0288 1226516.5 24
  100.0393 49534288 999
//
