ACCESSION: MSBNK-Athens_Univ-AU265002
RECORD_TITLE: Metazachlor BH 479-11; 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 2650

CH$NAME: Metazachlor BH 479-11
CH$NAME: Metazachlor metabolite M11
CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₉N₃O₂S
CH$EXACT_MASS: 305.1197978
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O
CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3
CH$LINK: PUBCHEM CID:51071993
CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26470876

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 5.543 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$FOCUSED_ION: BASE_PEAK 306.1272
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271
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$SPLASH: splash10-001i-0910000000-583a7a0f7484d7d9be15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0956 C9H12N+ 3 134.0964 -6.2
  135.0989 C8[13]CH12N+ 1 135.1003 -10.72
  146.0948 C2H16N3O2S+ 3 146.0958 -6.4
  175.098 C11H13NO+ 1 175.0992 -6.66
  238.0891 C12H16NO2S+ 2 238.0896 -2.01
  239.0918 C11[13]CH16NO2S+ 1 239.0935 -7.18
  240.0854 C12H16NO2[34]S+ 1 240.086 -2.28
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  134.0956 1879144 999
  135.0989 221460 117
  146.0948 12160 6
  175.098 37704 20
  238.0891 305552 162
  239.0918 40664 21
  240.0854 12700 6
//