ACCESSION: MSBNK-Athens_Univ-AU206202
RECORD_TITLE: Metazachlor-OXA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2062

CH$NAME: Metazachlor-OXA
CH$NAME: 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅N₃O₃
CH$EXACT_MASS: 273.1113413
CH$SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
CH$LINK: CAS 1231244-60-2
CH$LINK: CHEBI 83483
CH$LINK: PUBCHEM CID:86290103
CH$LINK: INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24721983
CH$LINK: COMPTOX DTXSID00891455

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 274.1186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-053r-0950000000-483bd73abdace76e5d44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0631 C5H10O3+ 3 118.0624 5.57
  119.0715 C5H11O3+ 2 119.0703 10.01
  134.0956 C9H12N+ 2 134.0964 -6.1
  135.0988 C8[13]CH12N+ 1 135.1003 -11.04
  162.0895 C10H12NO+ 2 162.0913 -11.49
  178.0862 C10H12NO2+ 1 178.0863 -0.58
  206.0805 C11H12NO3+ 2 206.0812 -3.37
  207.0838 C10[13]CH12NO3+ 1 207.0844 -2.9
  224.0921 C14H12N2O+ 1 224.0944 -10.13
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  118.0631 332 11
  119.0715 844 29
  134.0956 28248 999
  135.0988 2296 81
  162.0895 2236 79
  178.0862 644 22
  206.0805 16372 579
  207.0838 1956 69
  224.0921 1232 43
//