ACCESSION: MSBNK-Eawag-EQ00026803
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 268
CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A
CH$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 63150-68-5
CH$LINK: CHEBI 83645
CH$LINK: KEGG C10953
CH$LINK: PUBCHEM CID:4169
CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4025
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min
MS$FOCUSED_ION: BASE_PEAK 284.1412
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ufr-0890000000-15f10c6ba837a5e83fe3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.26
  76.9788 C2H2ClO+ 1 76.9789 -1
  119.0855 C9H11+ 1 119.0855 0.03
  134.0964 C9H12N+ 1 134.0964 -0.1
  146.0964 C10H12N+ 1 146.0964 -0.18
  148.112 C10H14N+ 1 148.1121 -0.54
  158.0965 C11H12N+ 1 158.0964 0.45
  160.1121 C11H14N+ 1 160.1121 -0.08
  176.1433 C12H18N+ 1 176.1434 -0.27
  184.0525 C9H11ClNO+ 2 184.0524 0.69
  194.0729 C11H13ClN+ 2 194.0731 -0.86
  212.0837 C11H15ClNO+ 2 212.0837 0.07
  252.1149 C14H19ClNO+ 1 252.115 -0.45
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.0648 9734965 64
  76.9788 2917837 19
  119.0855 1543225.5 10
  134.0964 8707030 58
  146.0964 5282333 35
  148.112 1503836.5 10
  158.0965 3355134.2 22
  160.1121 4979319 33
  176.1433 114790240 765
  184.0525 4189724 27
  194.0729 3377153 22
  212.0837 5839221.5 38
  252.1149 149900560 999
//
