ACCESSION: MSBNK-Athens_Univ-AU264601
RECORD_TITLE: Metolachlor CGA 357704; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.842 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$FOCUSED_ION: BASE_PEAK 280.1173
MS$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$SPLASH: splash10-001i-0290000000-0b11d593df49a060280a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0226 C8H5O3+ 2 149.0233 -5.02
  162.127 C11H16N+ 2 162.1277 -4.34
  206.1153 C9H18O5+ 2 206.1149 2.06
  234.1113 C13H16NO3+ 1 234.1125 -4.91
  235.115 C12[13]CH16NO3+ 1 235.1164 -5.93
  280.1145 C14H18NO5+ 1 280.1179 -12.21
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  149.0226 788 267
  162.127 308 104
  206.1153 384 130
  234.1113 2944 999
  235.115 336 114
  280.1145 580 196
//