ACCESSION: MSBNK-UFZ-WANA3077213166PH
RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.996 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 33594136
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$SPLASH: splash10-014i-5900000000-2a7fa25def2d0036d4cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.75
  58.0648 C3H8N+ 1 58.0651 -4.83
  72.068 C3H8N2+ 1 72.0682 -2.62
  86.0835 C4H10N2+ 1 86.0838 -3.57
  87.0916 C4H11N2+ 1 87.0917 -0.64
  113.0709 C5H9N2O+ 1 113.0709 -0.28
  115.0865 C5H11N2O+ 1 115.0866 -0.66
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0492 164107.1 37
  58.0648 1658048.6 375
  72.068 28465.6 6
  86.0835 14416 3
  87.0916 627301.2 141
  113.0709 22814.4 5
  115.0865 4413873 999
//