ACCESSION: MSBNK-Athens_Univ-AU254506
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; CE: Ramp 20.9-31.3 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2545

CH$NAME: Metolachlor OA
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1470582
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)C(O)=O)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS 152019-73-3
CH$LINK: CHEBI 83652
CH$LINK: PUBCHEM CID:15842092
CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170688
CH$LINK: COMPTOX DTXSID6037568

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.9-31.3 eV
AC$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 7.445 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$FOCUSED_ION: BASE_PEAK 202.0857
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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$SPLASH: splash10-0002-0790000000-3684d3dd7db80ed326cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0955 C9H12N+ 2 134.0964 -7.09
  144.0802 C10H10N+ 2 144.0808 -3.87
  146.0951 C7H14O3+ 2 146.0937 9.12
  148.1101 C7H16O3+ 2 148.1094 4.77
  149.0233 C8H5O3+ 2 149.0233 -0.29
  162.0929 C10H12NO+ 1 162.0913 9.48
  174.1258 C9H18O3+ 2 174.125 4.33
  176.1425 C12H18N+ 2 176.1434 -4.97
  202.125 C13H16NO+ 1 202.1226 11.87
  248.1289 C14H18NO3+ 1 248.1281 3.03
  249.1311 C13[13]CH18NO3+ 1 249.132 -3.87
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  134.0955 1664 289
  144.0802 332 57
  146.0951 968 168
  148.1101 736 128
  149.0233 472 82
  162.0929 380 66
  174.1258 360 62
  176.1425 636 110
  202.125 320 55
  248.1289 5744 999
  249.1311 656 114
//