MassBank Record: UF403904



 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: UF403904
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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$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: splash10-1z00000000-cbc33cec7486230151bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0443 C3H6NO+ 1 72.0444 -1.53 137.071 C7H9N2O+ 1 137.0709 0.15 150.1025 C8H12N3+ 1 150.1026 -0.65 166.0975 C8H12N3O+ 1 166.0975 0.17 167.1049 C8H13N3O+ 1 167.1053 -2.51 182.1287 C9H16N3O+ 1 182.1288 -0.7 194.0924 C9H12N3O2+ 1 194.0924 0.08 195.1603 C10H19N4+ 1 195.1604 -0.57 239.1506 C11H19N4O2+ 1 239.1503 1.51 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 72.0443 470573.6 62 137.071 19158.2 2 150.1025 19575.2 2 166.0975 206659.7 27 167.1049 12104.8 1 182.1287 7554720 999 194.0924 47800.1 6 195.1603 2594306 343 239.1506 10718 1 //