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MassBank Record: MSBNK-LCSB-LU018804

N,N`-Dibutylurea; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU018804
RECORD_TITLE: N,N`-Dibutylurea; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 188
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8144
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8140
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: N,N'-Dibutylurea
CH$NAME: 1,3-dibutylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H20N2O
CH$EXACT_MASS: 172.1576
CH$SMILES: CCCCNC(=O)NCCCC
CH$IUPAC: InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
CH$LINK: CAS 1792-17-2
CH$LINK: PUBCHEM CID:74523
CH$LINK: INCHIKEY AQSQFWLMFCKKMG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67104

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.732 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 173.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21674135
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$SPLASH: splash10-0ab9-9000000000-0808bf9094d149147fbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.23
  53.9974 C2NO+ 1 53.9974 -0.05
  55.0542 C4H7+ 1 55.0542 0.05
  57.0699 C4H9+ 1 57.0699 0.17
  59.0491 C3H7O+ 1 59.0491 -1.23
  61.0397 CH5N2O+ 1 61.0396 0.93
  72.0806 C4H10N+ 1 72.0808 -2.77
  74.0964 C4H12N+ 1 74.0964 -0.6
  83.0492 C5H7O+ 1 83.0491 1.23
  117.1023 C5H13N2O+ 1 117.1022 0.2
  173.1647 C9H21N2O+ 1 173.1648 -0.59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0022 58854.2 21
  53.9974 6919.6 2
  55.0542 23398.8 8
  57.0699 2685020.5 999
  59.0491 4958.4 1
  61.0397 5590.6 2
  72.0806 3634.3 1
  74.0964 1697488.2 631
  83.0492 18864.9 7
  117.1023 18376.6 6
  173.1647 28700.9 10
//

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