ACCESSION: MSBNK-UFZ-UF403902
RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 80; 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$LINK: CHEMSPIDER 29348
CH$LINK: COMPTOX DTXSID1032569

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-00di-9300000000-ca7325c0aa759606cc81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2.69
  83.0239 C3H3N2O+ 1 83.024 -1.18
  85.0759 C4H9N2+ 1 85.076 -1.66
  109.0758 C6H9N2+ 1 109.076 -1.72
  124.0629 C6H8N2O+ 1 124.0631 -1.37
  137.0709 C7H9N2O+ 1 137.0709 -0.52
  138.0787 C7H10N2O+ 1 138.0788 -0.66
  150.1026 C8H12N3+ 1 150.1026 -0.15
  152.0818 C7H10N3O+ 1 152.0818 -0.57
  166.0978 C8H12N3O+ 1 166.0975 1.73
  167.1052 C8H13N3O+ 1 167.1053 -0.59
  168.1125 C8H14N3O+ 1 168.1131 -3.52
  180.1131 C9H14N3O+ 1 180.1131 -0.15
  182.1287 C9H16N3O+ 1 182.1288 -0.62
  195.1609 C10H19N4+ 1 195.1604 2.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0442 2604966.2 999
  83.0239 99837.8 38
  85.0759 390244.7 149
  109.0758 402072.3 154
  124.0629 51575.1 19
  137.0709 149869.9 57
  138.0787 171911 65
  150.1026 83450.2 32
  152.0818 129911.2 49
  166.0978 6491.1 2
  167.1052 56028.2 21
  168.1125 6153.3 2
  180.1131 8164.2 3
  182.1287 181201.5 69
  195.1609 6908 2
//