MassBank Record: SM841701



 Pirimicarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM841701
RECORD_TITLE: Pirimicarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8417

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$EXACT_MASS: 238.14298 CH$SMILES: CN(C)C(=O)Oc1nc(nc(C)c1C)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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.530 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 239.1499 MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00ei-9550000000-72eba4605a0bd796f47c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0132 C2H2NO+ 1 56.0131 2.38 72.0445 C3H6NO+ 1 72.0444 0.88 83.024 C3H3N2O+ 1 83.024 0.04 85.076 C4H9N2+ 1 85.076 0.11 109.0761 C6H9N2+ 1 109.076 0.26 137.0709 C7H9N2O+ 1 137.0709 0.01 138.0788 C7H10N2O+ 1 138.0788 0.3 150.1026 C8H12N3+ 1 150.1026 0.32 152.0819 C7H10N3O+ 1 152.0818 0.53 166.0975 C8H12N3O+ 1 166.0975 0.32 167.1054 C8H13N3O+ 1 167.1053 0.44 182.1289 C9H16N3O+ 1 182.1288 0.52 195.1605 C10H19N4+ 1 195.1604 0.39 239.1503 C11H19N4O2+ 1 239.1503 0.1 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 56.0132 1382673.8 3 72.0445 395497024 999 83.024 2199093.8 5 85.076 18412772 46 109.0761 8338657.5 21 137.0709 13795932 34 138.0788 2756509.8 6 150.1026 9151010 23 152.0819 859859.8 2 166.0975 1829403.2 4 167.1054 3814304.5 9 182.1289 208894112 527 195.1605 17350558 43 239.1503 233580448 590 //