ACCESSION: MSBNK-Athens_Univ-AU264602
RECORD_TITLE: Metolachlor CGA 357704; LC-ESI-QTOF; MS2; CE: 20 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 2646

CH$NAME: Metolachlor CGA 357704
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇NO₅
CH$EXACT_MASS: 279.1106726
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)C(O)=O)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)
CH$LINK: INCHIKEY IMFSUYMDPTXKCC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:139035264

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.847 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$FOCUSED_ION: BASE_PEAK 280.1165
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1179
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$SPLASH: splash10-03ea-0920000000-894aed77dd0a1a080536
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0954 C9H12N+ 2 134.0964 -7.54
  149.0222 C8H5O3+ 1 149.0233 -7.22
  160.11 C8H16O3+ 2 160.1094 3.62
  162.1266 C11H16N+ 2 162.1277 -6.95
  188.1079 C12H14NO+ 2 188.107 4.86
  234.1099 C13H16NO3+ 1 234.1125 -11.14
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  134.0954 548 497
  149.0222 840 762
  160.11 488 443
  162.1266 1100 999
  188.1079 424 385
  234.1099 976 886
//