ACCESSION: MSBNK-Athens_Univ-AU223107
RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinon; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2231

CH$NAME: 1,3-Dimethyl-2-imidazolidinon
CH$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: 114.0793129
CH$SMILES: CN1CCN(C1=O)C
CH$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: PUBCHEM CID:6661
CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6409
CH$LINK: COMPTOX DTXSID1073153

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.716 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 151.0333
MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-014i-0900000000-952058870fb313bbf339
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0878 C5H11N2O+ 1 115.0866 10.85
  116.0909 C4[13]CH11N2O+ 1 116.0905 3.47
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  115.0878 38696 999
  116.0909 3140 81
//