ACCESSION: MSBNK-UFZ-WANA027113D9F1PH
RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 238.142975816
CH$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$LINK: CHEMSPIDER 29348
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.145 min

MS$FOCUSED_ION: BASE_PEAK 239.151
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43036760
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 3.11.2

PK$SPLASH: splash10-00e9-9600000000-614b5b19736e81e3ed2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0442 C3H6NO+ 1 72.0444 -2
  83.0239 C3H3N2O+ 1 83.024 -1.25
  85.076 C4H9N2+ 1 85.076 -0.68
  109.076 C6H9N2+ 1 109.076 -0.66
  137.0709 C7H9N2O+ 1 137.0709 -0.21
  138.0788 C7H10N2O+ 1 138.0788 0.44
  150.1025 C8H12N3+ 1 150.1026 -0.49
  152.0816 C7H10N3O+ 1 152.0818 -1.85
  166.0982 C8H12N3O+ 2 166.0975 4.1
  167.1052 C8H13N3O+ 1 167.1053 -0.49
  168.1137 C8H14N3O+ 2 168.1131 3.05
  180.1133 C9H14N3O+ 1 180.1131 0.71
  182.1288 C9H16N3O+ 1 182.1288 0.05
  195.1603 C10H19N4+ 1 195.1604 -0.47
  239.1501 C11H19N4O2+ 1 239.1503 -0.45
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0442 8437505 999
  83.0239 15907.8 1
  85.076 328500.3 38
  109.076 66748.2 7
  137.0709 329077.3 38
  138.0788 29358.5 3
  150.1025 191645.2 22
  152.0816 13245.2 1
  166.0982 19237.6 2
  167.1052 94579.1 11
  168.1137 12213.8 1
  180.1133 8819.1 1
  182.1288 5080032.5 601
  195.1603 181798.8 21
  239.1501 210156.4 24
//