ACCESSION: MSBNK-Eawag-EA271107
RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-00di-9100000000-a0f967f09386f580a0a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0132 C2H2NO+ 1 56.0131 1.25
  58.0653 C3H8N+ 1 58.0651 2.31
  69.0574 C4H7N+ 1 69.0573 1.15
  71.0602 C3H7N2+ 1 71.0604 -2.04
  72.0445 C3H6NO+ 1 72.0444 0.97
  83.024 C3H3N2O+ 1 83.024 0.49
  85.076 C4H9N2+ 1 85.076 0.3
  109.0761 C6H9N2+ 1 109.076 0.51
  123.055 C6H7N2O+ 1 123.0553 -2.11
  124.0632 C6H8N2O+ 1 124.0631 0.69
  137.071 C7H9N2O+ 1 137.0709 0.08
  138.0787 C7H10N2O+ 1 138.0788 -0.18
  150.1025 C8H12N3+ 1 150.1026 -0.29
  152.0819 C7H10N3O+ 1 152.0818 0.41
  156.0525 C6H8N2O3+ 1 156.0529 -2.59
  167.1045 C8H13N3O+ 1 167.1053 -4.81
  182.1285 C9H16N3O+ 1 182.1288 -1.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0132 51681.6 6
  58.0653 18604.3 2
  69.0574 51951.1 6
  71.0602 41871.8 5
  72.0445 8249526.8 999
  83.024 261935.5 31
  85.076 824387.5 99
  109.0761 864947 104
  123.055 21649.6 2
  124.0632 91833.9 11
  137.071 176418.5 21
  138.0787 348285.7 42
  150.1025 64938.2 7
  152.0819 317387 38
  156.0525 28615.8 3
  167.1045 28364.2 3
  182.1285 107320.9 12
//