ACCESSION: MSBNK-Athens_Univ-AU234004
RECORD_TITLE: Metolachlor CGA 368208; LC-ESI-QTOF; MS2; CE: 40 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 2340

CH$NAME: Metolachlor CGA 368208
CH$NAME: 2-(2-ethyl-6-methylanilino)-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₄S
CH$EXACT_MASS: 257.0721790
CH$SMILES: CCC1=CC=CC(C)=C1NC(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C11H15NO4S/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16)
CH$LINK: PUBCHEM CID:71312480
CH$LINK: INCHIKEY QPVPJECIHVSBLZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28274751

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.245 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$FOCUSED_ION: BASE_PEAK 258.0784
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0795
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$SPLASH: splash10-00ys-0900000000-86d7d23936f9fa423171
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.07 C9H9+ 1 117.0699 0.98
  118.0641 C8H8N+ 3 118.0651 -8.73
  119.0855 C9H11+ 1 119.0855 -0.18
  120.0793 C5H12O3+ 3 120.0781 10.43
  133.0871 C6H13O3+ 2 133.0859 8.6
  134.0948 C6H14O3+ 2 134.0937 7.58
  135.1033 C9H13N+ 2 135.1043 -6.71
  136.1103 C6H16O3+ 2 136.1094 6.82
  144.0792 C7H12O3+ 3 144.0781 7.65
  147.066 C6H11O4+ 3 147.0652 5.44
  148.1121 C10H14N+ 2 148.1121 0.38
  158.0955 C11H12N+ 2 158.0964 -5.72
  162.0897 C7H14O4+ 2 162.0887 6.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  117.07 452 298
  118.0641 340 224
  119.0855 496 327
  120.0793 1512 999
  133.0871 300 198
  134.0948 756 499
  135.1033 328 216
  136.1103 1172 774
  144.0792 668 441
  147.066 432 285
  148.1121 556 367
  158.0955 352 232
  162.0897 316 208
//