MassBank Record: LU105602

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(1,1-Dimethylethyl)urea; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU105602
RECORD_TITLE: (1,1-Dimethylethyl)urea; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1056
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4690
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4688

CH$NAME: (1,1-Dimethylethyl)urea
CH$NAME: tert-butylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12N2O
CH$EXACT_MASS: 116.0950
CH$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$LINK: PUBCHEM CID:14233
CH$LINK: INCHIKEY JLEHSYHLHLHPAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13597

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.169 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 117.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4830995
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 2.99.2

PK$SPLASH: splash10-03di-9200000000-bd9aa4a310770b93e29b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.15
  57.0699 C4H9+ 1 57.0699 0.67
  61.0397 CH5N2O+ 1 61.0396 0.45
  72.0443 C3H6NO+ 1 72.0444 -1.85
  74.0963 C4H12N+ 1 74.0964 -1.12
  100.0758 C5H10NO+ 1 100.0757 1.08
  117.1023 C5H13N2O+ 1 117.1022 0.54
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0024 2986 2
  57.0699 245961.4 180
  61.0397 1362709.6 999
  72.0443 2722 1
  74.0963 8029.6 5
  100.0758 5043.8 3
  117.1023 463331.1 339
//