ACCESSION: MSBNK-Eawag-EA271106
RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-9300000000-17ea2336bfa68f4a56ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -2.32
  72.0445 C3H6NO+ 1 72.0444 0.97
  83.024 C3H3N2O+ 1 83.024 0.13
  85.076 C4H9N2+ 1 85.076 0.3
  109.076 C6H9N2+ 1 109.076 0.14
  124.0631 C6H8N2O+ 1 124.0631 0.21
  137.0709 C7H9N2O+ 1 137.0709 -0.14
  138.0787 C7H10N2O+ 1 138.0788 -0.18
  150.1025 C8H12N3+ 1 150.1026 -0.29
  152.082 C7H10N3O+ 1 152.0818 1.13
  156.0531 C6H8N2O3+ 1 156.0529 1.13
  167.1054 C8H13N3O+ 1 167.1053 0.58
  180.1135 C9H14N3O+ 1 180.1131 2.01
  182.1288 C9H16N3O+ 1 182.1288 0.12
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.013 40752.3 4
  72.0445 9432637.8 999
  83.024 291686.2 30
  85.076 982088.9 104
  109.076 955435.3 101
  124.0631 85182.8 9
  137.0709 453790.5 48
  138.0787 397400.2 42
  150.1025 303925.9 32
  152.082 271696.5 28
  156.0531 22813.5 2
  167.1054 160118.9 16
  180.1135 28105.9 2
  182.1288 957049.4 101
//