MassBank Record: LU105603

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(1,1-Dimethylethyl)urea; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: LU105603
RECORD_TITLE: (1,1-Dimethylethyl)urea; LC-ESI-QFT; MS2; CE: 45; 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 5342
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5340

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 9645672.375
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$SPLASH: splash10-0829-9400000000-384f14378a92d1f42a20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.49
  57.0699 C4H9+ 1 57.0699 0.54
  61.0397 CH5N2O+ 1 61.0396 0.26
  72.0444 C3H6NO+ 1 72.0444 -0.37
  74.0964 C4H12N+ 1 74.0964 -0.3
  100.0756 C5H10NO+ 1 100.0757 -0.6
  117.1023 C5H13N2O+ 1 117.1022 0.34
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0023 14519.1 16
  57.0699 859407.8 947
  61.0397 495136.1 545
  72.0444 1853.3 2
  74.0964 490386.9 540
  100.0756 4150.4 4
  117.1023 906266.9 999
//