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MassBank Record: MSBNK-LCSB-LU024955

5,5-Dimethylbarbituric acid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU024955
RECORD_TITLE: 5,5-Dimethylbarbituric acid; LC-ESI-QFT; MS2; CE: 75; 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 249
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4666
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4665
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 5,5-Dimethylbarbituric acid
CH$NAME: 5,5-dimethyl-1,3-diazinane-2,4,6-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8N2O3
CH$EXACT_MASS: 156.0535
CH$SMILES: CC1(C)C(=O)NC(=O)NC1=O
CH$IUPAC: InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)
CH$LINK: CAS 24448-94-0
CH$LINK: PUBCHEM CID:90509
CH$LINK: INCHIKEY LAOZSCRCYVBSJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 81718

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.343 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 329.1063
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0462
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15746666.29297
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$SPLASH: splash10-014i-9000000000-1edf5ad39b88babbf0a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0348 C3H4N- 1 54.0349 -1.55
  64.0067 C3N2- 1 64.0067 0.11
  65.0145 C3HN2- 1 65.0145 0.23
  65.9985 C3NO- 1 65.9985 -0.03
  77.0145 C4HN2- 1 77.0145 0.3
  79.0302 C4H3N2- 1 79.0302 0.22
  80.0016 C3N2O- 1 80.0016 0.02
  87.0565 C3H7N2O- 1 87.0564 1.36
  97.0169 C4H3NO2- 1 97.0169 -0.11
  98.0248 C4H4NO2- 1 98.0248 0.66
  109.0043 C4HN2O2- 1 109.0044 -0.41
  110.0121 C4H2N2O2- 1 110.0122 -0.31
  123.0201 C5H3N2O2- 1 123.02 0.5
  125.0356 C5H5N2O2- 1 125.0357 -0.79
  140.0227 C5H4N2O3- 1 140.0227 -0.25
  141.0306 C5H5N2O3- 1 141.0306 0.42
  155.0462 C6H7N2O3- 1 155.0462 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  54.0348 7536.9 3
  64.0067 187946.5 82
  65.0145 163021 71
  65.9985 2272225.5 999
  77.0145 2953 1
  79.0302 244834 107
  80.0016 11753.9 5
  87.0565 4469.8 1
  97.0169 38860.2 17
  98.0248 2987.4 1
  109.0043 42319.6 18
  110.0121 55062.1 24
  123.0201 4426.7 1
  125.0356 40996.5 18
  140.0227 38935.8 17
  141.0306 21097.5 9
  155.0462 29633.3 13
//

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