ACCESSION: MSBNK-Eawag-EA271113
RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-00di-9100000000-8d8d31edc53ef900d9cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -0.89
  58.065 C3H8N+ 1 58.0651 -1.3
  69.0573 C4H7N+ 1 69.0573 0.28
  71.0604 C3H7N2+ 1 71.0604 -0.07
  72.0444 C3H6NO+ 1 72.0444 0.83
  83.024 C3H3N2O+ 1 83.024 0.49
  85.0761 C4H9N2+ 1 85.076 0.53
  109.0761 C6H9N2+ 1 109.076 0.6
  123.0553 C6H7N2O+ 1 123.0553 0.17
  124.0631 C6H8N2O+ 1 124.0631 0.29
  137.071 C7H9N2O+ 1 137.0709 0.22
  138.0788 C7H10N2O+ 1 138.0788 0.19
  139.0866 C7H11N2O+ 1 139.0866 -0.14
  150.1027 C8H12N3+ 1 150.1026 0.51
  152.0819 C7H10N3O+ 1 152.0818 0.27
  156.0531 C6H8N2O3+ 1 156.0529 1.07
  166.0975 C8H12N3O+ 1 166.0975 0.31
  167.1053 C8H13N3O+ 1 167.1053 0.04
  180.1132 C9H14N3O+ 1 180.1131 0.17
  182.1287 C9H16N3O+ 1 182.1288 -0.32
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.013 29215.4 5
  58.065 12301.7 2
  69.0573 22865.2 4
  71.0604 19434 3
  72.0444 5467116.9 999
  83.024 152001 27
  85.0761 533129.4 97
  109.0761 558300 102
  123.0553 11148.2 2
  124.0631 53596.2 9
  137.071 114451 20
  138.0788 213542.7 39
  139.0866 14637.5 2
  150.1027 64204.5 11
  152.0819 182212.7 33
  156.0531 32286.6 5
  166.0975 17159.5 3
  167.1053 22361 4
  180.1132 9302.2 1
  182.1287 73370.8 13
//