ACCESSION: MSBNK-Athens_Univ-AU257705
RECORD_TITLE: Pirimicarb; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.740 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$FOCUSED_ION: BASE_PEAK 239.1504
MS$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$SPLASH: splash10-0uki-0900000000-4ea03feff83f9746444e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0754 C6H9N2+ 1 109.076 -5.32
  121.073 C2H9N4O2+ 1 121.072 7.91
  123.0541 C6H7N2O+ 1 123.0553 -9.56
  124.0619 C6H8N2O+ 1 124.0631 -9.97
  124.085 C6H10N3+ 1 124.0869 -15.4
  125.0683 C5[13]CH8N2O+ 1 125.067 10.53
  134.0688 C7H8N3+ 1 134.0713 -18.48
  136.086 C7H10N3+ 2 136.0869 -6.67
  137.0698 C7H9N2O+ 1 137.0709 -8.36
  137.0923 C7H11N3+ 1 137.0947 -17.76
  138.0773 C7H10N2O+ 1 138.0788 -10.7
  138.1018 C7H12N3+ 2 138.1026 -5.91
  139.0841 C7H11N2O+ 1 139.0866 -18.04
  140.0873 C6[13]CH11N2O+ 1 140.0905 -23.04
  150.1017 C8H12N3+ 2 150.1026 -5.61
  152.0804 C7H10N3O+ 2 152.0818 -9.46
  153.0832 C6[13]CH10N3O+ 1 153.0857 -16.79
  164.0804 C8H10N3O+ 2 164.0818 -8.47
  165.1107 C8H13N4+ 2 165.1135 -16.65
  166.0959 C8H12N3O+ 2 166.0975 -9.64
  167.1027 C8H13N3O+ 2 167.1053 -15.42
  168.1101 C8H14N3O+ 1 168.1131 -17.95
  170.0675 C10H8N3+ 1 170.0713 -22.48
  171.068 C11H9NO+ 2 171.0679 0.65
  180.1139 C11H16O2+ 2 180.1145 -3.08
  182.1267 C9H16N3O+ 2 182.1288 -11.38
  195.1585 C10H19N4+ 1 195.1604 -9.94
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  109.0754 392 16
  121.073 388 16
  123.0541 6028 258
  124.0619 5120 219
  124.085 692 29
  125.0683 500 21
  134.0688 428 18
  136.086 612 26
  137.0698 6352 271
  137.0923 332 14
  138.0773 13776 589
  138.1018 1284 54
  139.0841 2324 99
  140.0873 308 13
  150.1017 1800 77
  152.0804 23336 999
  153.0832 2936 125
  164.0804 484 20
  165.1107 388 16
  166.0959 3168 135
  167.1027 1728 73
  168.1101 460 19
  170.0675 2368 101
  171.068 356 15
  180.1139 572 24
  182.1267 2468 105
  195.1585 624 26
//