MassBank Record: UF403901



 Pirimicarb; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF403901
RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4039

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=NC(=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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.533 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 165.1019 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00e9-9800000000-9b77cc69afe3d69c1472 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0442 C3H6NO+ 1 72.0444 -2.48 83.0239 C3H3N2O+ 1 83.024 -1.18 85.0759 C4H9N2+ 1 85.076 -1.3 109.0759 C6H9N2+ 1 109.076 -1.16 124.0627 C6H8N2O+ 1 124.0631 -3.46 137.0709 C7H9N2O+ 1 137.0709 -0.63 138.0786 C7H10N2O+ 1 138.0788 -0.88 150.1025 C8H12N3+ 1 150.1026 -0.65 152.0818 C7H10N3O+ 1 152.0818 -0.17 166.0975 C8H12N3O+ 1 166.0975 -0.01 167.1052 C8H13N3O+ 1 167.1053 -0.5 168.1124 C8H14N3O+ 1 168.1131 -4.15 180.1134 C9H14N3O+ 1 180.1131 1.63 182.1286 C9H16N3O+ 1 182.1288 -0.87 195.1604 C10H19N4+ 1 195.1604 -0.34 239.1501 C11H19N4O2+ 1 239.1503 -0.66 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 72.0442 1333208.2 999 83.0239 18247 13 85.0759 134315.4 100 109.0759 61013.3 45 124.0627 1751 1 137.0709 123437.5 92 138.0786 31094.8 23 150.1025 84290.1 63 152.0818 10453.6 7 166.0975 5102.8 3 167.1052 46577 34 168.1124 3842.9 2 180.1134 6236.2 4 182.1286 1040791.8 779 195.1604 38948.2 29 239.1501 13233.5 9 //