ACCESSION: MSBNK-Eawag-EA271110
RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2711

CH$NAME: Pirimicarb
CH$NAME: N,N-dimethylcarbamic acid [2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl] ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₈N₄O₂
CH$EXACT_MASS: 238.1430
CH$SMILES: n(c(c(C)c1OC(=O)N(C)C)C)c(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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 239.1506
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-00e9-9800000000-880133297ec664f3005a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0445 C3H6NO+ 1 72.0444 0.97
  83.024 C3H3N2O+ 1 83.024 0.01
  85.076 C4H9N2+ 1 85.076 -0.06
  109.0761 C6H9N2+ 1 109.076 0.42
  137.071 C7H9N2O+ 1 137.0709 0.44
  138.0787 C7H10N2O+ 1 138.0788 -0.54
  150.1026 C8H12N3+ 1 150.1026 0.11
  166.0978 C8H12N3O+ 1 166.0975 1.82
  167.1054 C8H13N3O+ 1 167.1053 0.28
  182.1289 C9H16N3O+ 1 182.1288 0.67
  195.1603 C10H19N4+ 1 195.1604 -0.58
  239.1494 C11H19N4O2+ 1 239.1503 -3.65
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  72.0445 7030959.1 999
  83.024 36626.2 5
  85.076 135503.1 19
  109.0761 58509.4 8
  137.071 191469.5 27
  138.0787 14374 2
  150.1026 108449.3 15
  166.0978 22081.4 3
  167.1054 51116.2 7
  182.1289 6389711.8 907
  195.1603 249137.7 35
  239.1494 472676.8 67
//