ACCESSION: MSBNK-Athens_Univ-AU206201
RECORD_TITLE: Metazachlor-OXA; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.8 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$FOCUSED_ION: BASE_PEAK 150.1115
MS$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$SPLASH: splash10-0bu0-0970000000-25332fd3432b1734faac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0955 C9H12N+ 2 134.0964 -6.99
  135.098 C8[13]CH12N+ 1 135.1003 -17.02
  162.0901 C10H12NO+ 2 162.0913 -7.93
  163.094 C9[13]CH12NO+ 1 163.0952 -7.64
  206.0803 C11H12NO3+ 2 206.0812 -4.04
  207.0838 C10[13]CH12NO3+ 1 207.0844 -2.9
  208.0857 C9[13]C2H12NO3+ 1 208.0866 -4.33
  224.0906 C14H12N2O+ 1 224.0944 -16.9
  230.1271 C13H16N3O+ 1 230.1288 -7.31
  274.1187 C14H16N3O3+ 1 274.1186 0.24
  275.1215 C13[13]CH16N3O3+ 1 275.1216 -0.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  134.0955 16352 878
  135.098 1628 87
  162.0901 15932 855
  163.094 1544 82
  206.0803 18596 999
  207.0838 2412 129
  208.0857 464 24
  224.0906 1164 62
  230.1271 396 21
  274.1187 4340 233
  275.1215 684 37
//