MassBank Record: LU036003

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1,3-Dipropan-2-ylurea; 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: LU036003
RECORD_TITLE: 1,3-Dipropan-2-ylurea; 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 360
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6235

CH$NAME: 1,3-Dipropan-2-ylurea
CH$NAME: 1,3-Diisopropylurea
CH$NAME: 1,3-di(propan-2-yl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H16N2O
CH$EXACT_MASS: 144.1263
CH$SMILES: CC(C)NC(=O)NC(C)C
CH$IUPAC: InChI=1S/C7H16N2O/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
CH$LINK: CAS 4128-37-4
CH$LINK: PUBCHEM CID:20084
CH$LINK: INCHIKEY BGRWYRAHAFMIBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18921

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 11.906 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 145.1335
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24271698.75
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$SPLASH: splash10-03di-9200000000-0c739728f09975994108
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.21
  53.9975 C2NO+ 1 53.9974 1.67
  60.0808 C3H10N+ 1 60.0808 0.51
  61.0397 CH5N2O+ 1 61.0396 0.29
  86.0601 C4H8NO+ 1 86.06 0.61
  103.0866 C4H11N2O+ 1 103.0866 0.5
  145.1336 C7H17N2O+ 1 145.1335 0.6
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0023 16216.7 6
  53.9975 4211.8 1
  60.0808 2329415.2 999
  61.0397 576604.9 247
  86.0601 89888.6 38
  103.0866 282354.8 121
  145.1336 510043.9 218
//