ACCESSION: MSBNK-Athens_Univ-AU355603
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3556

CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂ClNO₂
CH$EXACT_MASS: 283.1339066
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS 51218-45-2
CH$LINK: CHEBI 83645
CH$LINK: KEGG C10953
CH$LINK: PUBCHEM CID:4169
CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4025
CH$LINK: COMPTOX DTXSID4022448

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 10.2 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$FOCUSED_ION: BASE_PEAK 284.1413
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0fb9-0970000000-648165506d276b06f205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0724 C8H9N+ 2 119.073 -4.52
  119.085 C9H11+ 2 119.0855 -4.04
  130.0643 C9H8N+ 2 130.0651 -6.14
  132.0798 C9H10N+ 2 132.0808 -7.14
  134.0954 C9H12N+ 2 134.0964 -7.7
  135.0988 C4H13N3O2+ 2 135.1002 -10.46
  143.0719 C10H9N+ 2 143.073 -7.65
  160.1109 C5H19ClNO2+ 2 160.1099 6.23
  162.0901 C10H12NO+ 1 162.0913 -7.6
  176.1428 C12H18N+ 2 176.1434 -3.47
  177.1458 C11[13]CH18N+ 1 177.1466 -4.52
  184.0517 C12H8O2+ 2 184.0519 -0.79
  194.0721 C14H10O+ 2 194.0726 -2.62
  212.0829 C14H12O2+ 2 212.0832 -1.15
  252.1148 C14H19ClNO+ 1 252.115 -0.54
  253.1177 C13[13]CH19ClNO+ 1 253.1182 -1.98
  254.112 C14H19[37]ClNO+ 1 254.1124 -1.57
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  119.0724 3852 7
  119.085 2880 5
  130.0643 2732 5
  132.0798 5808 10
  134.0954 41068 75
  135.0988 4136 7
  143.0719 3916 7
  160.1109 25560 47
  162.0901 5648 10
  176.1428 540920 999
  177.1458 54728 101
  184.0517 18408 33
  194.0721 12788 23
  212.0829 18656 34
  252.1148 458556 846
  253.1177 52424 96
  254.112 101468 187
//