ACCESSION: MSBNK-EPA-ENTACT_AGILENT002289
RECORD_TITLE: (1,1-Dimethylethyl)urea; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: (1,1-Dimethylethyl)urea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₂N₂O
CH$EXACT_MASS: 116.0949630199
CH$SMILES: CC(C)(C)NC(N)=O
CH$IUPAC: InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
CH$LINK: CAS 1118-12-3
CH$LINK: INCHIKEY JLEHSYHLHLHPAL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14233

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 117.1022394716
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-430f5159cb5a761d09a5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  29.038577 1.871495 18
  39.022927 17.346285 173
  41.038577 33.817362 337
  42.033826 1.262326 12
  43.029075 2.810841 28
  43.041651 1.149906 11
  44.01309 99.999995 999
  44.0369 2.273167 22
  44.049476 2.002744 20
  57.069877 3.952352 39
  58.065126 2.066853 20
  61.039639 4.122045 41
//