ACCESSION: MSBNK-Athens_Univ-AU264201
RECORD_TITLE: Metazachlor OA; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.086 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$FOCUSED_ION: BASE_PEAK 274.1179
MS$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$SPLASH: splash10-0bu0-0970000000-415238c7c4b858eb3283
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0955 C9H12N+ 3 134.0964 -6.91
  135.0988 C8[13]CH12N+ 1 135.1003 -11.12
  162.0895 C10H12NO+ 2 162.0913 -11.23
  163.0925 C9[13]CH12NO+ 1 163.0952 -16.85
  206.0798 C11H12NO3+ 2 206.0812 -6.45
  207.0837 C10[13]CH12NO3+ 1 207.0851 -6.7
  224.0904 C14H12N2O+ 1 224.0944 -17.94
  230.1269 C13H16N3O+ 1 230.1288 -8.14
  274.1176 C14H16N3O3+ 1 274.1186 -3.55
  275.1212 C13[13]CH16N3O3+ 1 275.1225 -4.78
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  134.0955 15696 684
  135.0988 1868 81
  162.0895 18616 811
  163.0925 2500 109
  206.0798 22904 999
  207.0837 3172 138
  224.0904 844 36
  230.1269 312 13
  274.1176 5292 230
  275.1212 656 28
//