ACCESSION: MSBNK-Athens_Univ-AU264905
RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-QTOF; MS2; CE: 50 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 2649

CH$NAME: Metazachlor BH 479-9
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₉N₃O₄S
CH$EXACT_MASS: 349.1096271
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
CH$LINK: CHEMSPIDER 71047190
CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:139291839

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.918 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$FOCUSED_ION: BASE_PEAK 350.1162
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169
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$SPLASH: splash10-001i-0900000000-cc9b9d37a3ed03f06abb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0559 H11N3O2S+ 5 117.0566 -6.16
  118.0642 H12N3O2S+ 4 118.0645 -2.18
  119.0729 C8H9N+ 4 119.073 -0.27
  130.9785 C2HN3O2S+ 2 130.9784 1.09
  132.0793 CH14N3O2S+ 5 132.0801 -6.03
  133.0861 C6H13O3+ 5 133.0859 1.43
  134.0951 C9H12N+ 5 134.0964 -9.66
  135.0984 C8[13]CH12N+ 1 135.1003 -14.1
  136.1027 C7[13]C2H12N+ 1 136.1037 -7.2
  148.9892 C2H3N3O3S+ 3 148.989 1.51
  156.079 C8H12O3+ 5 156.0781 5.89
  160.0739 C7H12O4+ 5 160.073 5.57
  175.0984 C3H17N3O3S+ 6 175.0985 -0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  117.0559 748 6
  118.0642 700 6
  119.0729 996 8
  130.9785 612 5
  132.0793 5120 44
  133.0861 1728 15
  134.0951 114340 999
  135.0984 14256 124
  136.1027 644 5
  148.9892 648 5
  156.079 1624 14
  160.0739 1032 9
  175.0984 888 7
//