ACCESSION: MSBNK-Athens_Univ-AU264901
RECORD_TITLE: Metazachlor BH 479-9; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.936 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$FOCUSED_ION: BASE_PEAK 350.1161
MS$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$SPLASH: splash10-001i-0293000000-128bd375484452a2092c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0954 C6H14O3+ 5 134.0937 12.69
  135.0985 C5[13]CH14O3+ 1 135.0976 6.61
  238.089 C12H16NO2S+ 4 238.0896 -2.62
  264.0672 C13H14NO3S+ 3 264.0689 -6.37
  282.0793 C13H16NO4S+ 3 282.0795 -0.57
  283.0823 C12[13]CH16NO4S+ 1 283.0834 -3.89
  284.0764 C13H16NO4[34]S+ 1 284.0758 1.96
  285.0814 C16H15NO2S+ 4 285.0818 -1.24
  300.0885 C16H16N2O2S+ 1 300.0927 -13.96
  332.1059 C16H18N3O3S+ 1 332.1063 -1.34
  350.1167 C16H20N3O4S+ 1 350.1169 -0.53
  351.1195 C15[13]CH20N3O4S+ 1 351.1208 -3.69
  352.116 C16H20N3O4[34]S+ 1 352.1132 7.78
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  134.0954 47108 352
  135.0985 4728 35
  238.089 840 6
  264.0672 3416 25
  282.0793 133324 999
  283.0823 20476 153
  284.0764 6736 50
  285.0814 724 5
  300.0885 984 7
  332.1059 1352 10
  350.1167 49904 373
  351.1195 10268 76
  352.116 2832 21
//