ACCESSION: MSBNK-UFZ-WANA3077155BE0PH
RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 1,3-Dimethyl-2-imidazolidinone
CH$NAME: 1,3-dimethylimidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₀N₂O
CH$EXACT_MASS: 114.07931294
CH$SMILES: CN1CCN(C)C1=O
CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
CH$LINK: CAS 80-73-9
CH$LINK: CHEBI 193015
CH$LINK: PUBCHEM CID:6661
CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6409
CH$LINK: COMPTOX DTXSID1073153

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.041 min

MS$FOCUSED_ION: BASE_PEAK 115.0869
MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22227208
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 3.11.2

PK$SPLASH: splash10-014i-3900000000-c616d203a6d3ab0c95f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.92
  58.0649 C3H8N+ 1 58.0651 -3.76
  72.0681 C3H8N2+ 1 72.0682 -1.76
  87.0917 C4H11N2+ 1 87.0917 0.14
  115.0866 C5H11N2O+ 1 115.0866 0.19
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  56.0493 60361.1 24
  58.0649 522036.2 213
  72.0681 9114.9 3
  87.0917 256883.9 105
  115.0866 2439726 999
//