ACCESSION: MSBNK-LCSB-LU004404
RECORD_TITLE: Pirimicarb; 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 44
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 6664
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6663
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pirimicarb
CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₈N₄O₂
CH$EXACT_MASS: 238.1430
CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C
CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
CH$LINK: CAS 23103-98-2
CH$LINK: CHEBI 8248
CH$LINK: KEGG C11079
CH$LINK: PUBCHEM CID:31645
CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29348

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 12.666 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 239.1503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37114042
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$SPLASH: splash10-00di-9200000000-7fbc367bc473e0a4732e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.12
  58.0651 C3H8N+ 1 58.0651 -0.38
  71.0603 C3H7N2+ 1 71.0604 -0.69
  72.0443 C3H6NO+ 1 72.0444 -1.06
  83.0239 C3H3N2O+ 1 83.024 -0.6
  85.076 C4H9N2+ 1 85.076 -0.24
  109.076 C6H9N2+ 1 109.076 -0.04
  124.0629 C6H8N2O+ 1 124.0631 -1.4
  137.0709 C7H9N2O+ 1 137.0709 0.02
  138.0787 C7H10N2O+ 1 138.0788 -0.29
  150.1026 C8H12N3+ 2 150.1026 -0.01
  152.0818 C7H10N3O+ 2 152.0818 -0.32
  166.0976 C8H12N3O+ 2 166.0975 0.41
  167.1053 C8H13N3O+ 2 167.1053 -0.22
  180.1131 C9H14N3O+ 2 180.1131 -0.41
  182.1288 C9H16N3O+ 2 182.1288 0.13
  195.1603 C10H19N4+ 1 195.1604 -0.58
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0131 165684.1 6
  58.0651 31913.1 1
  71.0603 28513.4 1
  72.0443 25108208 999
  83.0239 460000.2 18
  85.076 2353454.2 93
  109.076 1260850.9 50
  124.0629 39170.9 1
  137.0709 1333969.4 53
  138.0787 471047.3 18
  150.1026 763132.2 30
  152.0818 203292.6 8
  166.0976 32795.3 1
  167.1053 349752.4 13
  180.1131 59677.5 2
  182.1288 2575923 102
  195.1603 163945.9 6
//