ACCESSION: MSBNK-CASMI_2016-SM841701
RECORD_TITLE: Pirimicarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8417

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$EXACT_MASS: 238.14298
CH$SMILES: CN(C)C(=O)Oc1nc(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.530 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 239.1499
MS$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 2.3.1

PK$SPLASH: splash10-00ei-9550000000-72eba4605a0bd796f47c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0132 C2H2NO+ 1 56.0131 2.38
  72.0445 C3H6NO+ 1 72.0444 0.88
  83.024 C3H3N2O+ 1 83.024 0.04
  85.076 C4H9N2+ 1 85.076 0.11
  109.0761 C6H9N2+ 1 109.076 0.26
  137.0709 C7H9N2O+ 1 137.0709 0.01
  138.0788 C7H10N2O+ 1 138.0788 0.3
  150.1026 C8H12N3+ 1 150.1026 0.32
  152.0819 C7H10N3O+ 1 152.0818 0.53
  166.0975 C8H12N3O+ 1 166.0975 0.32
  167.1054 C8H13N3O+ 1 167.1053 0.44
  182.1289 C9H16N3O+ 1 182.1288 0.52
  195.1605 C10H19N4+ 1 195.1604 0.39
  239.1503 C11H19N4O2+ 1 239.1503 0.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0132 1382673.8 3
  72.0445 395497024 999
  83.024 2199093.8 5
  85.076 18412772 46
  109.0761 8338657.5 21
  137.0709 13795932 34
  138.0788 2756509.8 6
  150.1026 9151010 23
  152.0819 859859.8 2
  166.0975 1829403.2 4
  167.1054 3814304.5 9
  182.1289 208894112 527
  195.1605 17350558 43
  239.1503 233580448 590
//