ACCESSION: MSBNK-Athens_Univ-AU234003
RECORD_TITLE: Metolachlor CGA 368208; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.193 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$SPLASH: splash10-000i-0900000000-7e2e8d6d35f8f9a9b33a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0689 C9H9+ 1 117.0699 -8.35
  119.0849 C9H11+ 1 119.0855 -5.55
  120.0799 C8H10N+ 3 120.0808 -7.19
  134.0958 C9H12N+ 2 134.0964 -4.38
  135.1028 C6H15O3+ 2 135.1016 8.87
  136.1108 C9H14N+ 2 136.1121 -9.14
  137.1137 C8[13]CH14N+ 1 137.116 -16.97
  143.0713 C7H11O3+ 3 143.0703 6.96
  144.0773 C7H12O3+ 2 144.0781 -5.5
  147.0662 C6H11O4+ 3 147.0652 7.22
  148.0736 C6H12O4+ 3 148.073 3.87
  148.1103 C7H16O3+ 2 148.1094 6.08
  158.0953 C11H12N+ 2 158.0964 -7.39
  159.1029 C8H15O3+ 2 159.1016 8.28
  162.0907 C10H12NO+ 3 162.0913 -4.15
  177.1145 C11H15NO+ 1 177.1148 -1.79
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  117.0689 300 61
  119.0849 324 66
  120.0799 1060 218
  134.0958 488 100
  135.1028 908 186
  136.1108 4852 999
  137.1137 560 115
  143.0713 488 100
  144.0773 644 132
  147.0662 592 121
  148.0736 924 190
  148.1103 764 157
  158.0953 576 118
  159.1029 440 90
  162.0907 812 167
  177.1145 560 115
//