ACCESSION: MSBNK-Athens_Univ-AU264202
RECORD_TITLE: Metazachlor OA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2642

CH$NAME: Metazachlor OA
CH$NAME: [(2,6-Dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino](oxo)acetic acid
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$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)C(O)=O
CH$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$LINK: CHEBI 83483
CH$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 5.091 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$FOCUSED_ION: BASE_PEAK 274.1178
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-053r-0950000000-ac4cc179caed3b7e633e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0634 C5H10O3+ 3 118.0624 7.69
  119.0729 C8H9N+ 2 119.073 -0.43
  132.0803 C9H10N+ 2 132.0808 -3.62
  134.0955 C6H14O3+ 3 134.0937 12.72
  135.0987 C5[13]CH14O3+ 1 135.0976 7.63
  148.0737 C9H10NO+ 2 148.0757 -13.45
  160.0755 C10H10NO+ 2 160.0757 -1.29
  162.0899 C10H12NO+ 2 162.0913 -9
  178.0853 C10H12NO2+ 1 178.0863 -5.37
  206.08 C11H12NO3+ 2 206.0812 -5.49
  207.0831 C10[13]CH12NO3+ 1 207.0851 -9.51
  208.0862 C13H10N3+ 2 208.0869 -3.56
  224.0917 C14H12N2O+ 1 224.0944 -12.1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  118.0634 308 11
  119.0729 584 21
  132.0803 308 11
  134.0955 27096 999
  135.0987 2952 108
  148.0737 428 15
  160.0755 412 15
  162.0899 2136 78
  178.0853 716 26
  206.08 17684 651
  207.0831 2212 81
  208.0862 452 16
  224.0917 668 24
//