ACCESSION: MSBNK-Athens_Univ-AU264906
RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-QTOF; MS2; CE: Ramp 22.6-33.9 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.6-33.9 eV
AC$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 4.938 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$FOCUSED_ION: BASE_PEAK 350.1173
MS$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$SPLASH: splash10-001i-0900000000-33e6de4ed071a66faa64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.9697 C2HO2S+ 1 88.9692 6.01
  130.9779 C2HN3O2S+ 2 130.9784 -3.77
  133.0875 CH15N3O2S+ 5 133.0879 -3.18
  134.0953 C3H18O3S+ 5 134.0971 -13.3
  135.0983 C4H13N3O2+ 3 135.1002 -14.48
  136.1015 C3H18O2[18]OS+ 1 136.1019 -2.85
  148.9886 C4H5O4S+ 3 148.9903 -11.53
  149.9935 C3[13]CH5O4S+ 1 149.9942 -4.98
  160.0741 C2H14N3O3S+ 5 160.075 -5.65
  175.0971 C8H15O4+ 5 175.0965 3.34
  282.0769 C16H12NO4+ 3 282.0761 3.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  88.9697 780 5
  130.9779 2236 15
  133.0875 1668 11
  134.0953 145880 999
  135.0983 23060 157
  136.1015 1244 8
  148.9886 11124 76
  149.9935 812 5
  160.0741 972 6
  175.0971 3068 21
  282.0769 3396 23
//