ACCESSION: MSBNK-Athens_Univ-AU257703
RECORD_TITLE: Pirimicarb; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2577

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$EXACT_MASS: 238.1429758
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.724 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 239.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-64f0c53a37ad1fc9273f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0619 C6H8N2O+ 1 124.0631 -9.79
  137.0699 C7H9N2O+ 1 137.0709 -7.33
  138.0771 C7H10N2O+ 1 138.0788 -12.1
  139.0829 C6[13]CH10N2O+ 1 139.0827 1.87
  150.1014 C8H12N3+ 2 150.1026 -7.51
  151.1047 C7[13]CH12N3+ 1 151.1065 -12.08
  152.0802 C7H10N3O+ 2 152.0818 -10.91
  166.0959 C8H12N3O+ 2 166.0975 -9.34
  167.1039 C8H13N3O+ 2 167.1053 -8.74
  168.1087 C7[13]CH13N3O+ 1 168.1092 -2.91
  180.1118 C9H14N3O+ 2 180.1131 -7.19
  182.1279 C11H18O2+ 2 182.1301 -12.45
  183.1304 C10[13]CH18O2+ 1 183.134 -19.67
  184.1328 C9[13]C2H18O2+ 1 184.1374 -24.7
  195.1591 C10H19N4+ 1 195.1604 -6.96
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  124.0619 4512 9
  137.0699 79472 170
  138.0771 41228 88
  139.0829 5064 10
  150.1014 55352 118
  151.1047 5996 12
  152.0802 26888 57
  166.0959 8464 18
  167.1039 34212 73
  168.1087 4456 9
  180.1118 5688 12
  182.1279 466860 999
  183.1304 41252 88
  184.1328 2628 5
  195.1591 14204 30
//