ACCESSION: MSBNK-UFZ-WANA027413D9F1PH
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 283.133906624
CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl
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$LINK: CHEMSPIDER 4025
CH$LINK: COMPTOX DTXSID4022448

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.802 min

MS$FOCUSED_ION: BASE_PEAK 284.1416
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45288328
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 3.11.2

PK$SPLASH: splash10-0ufr-0790000000-8f02618eb54035fcdb20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0645 C4H9O+ 1 73.0648 -3.63
  76.9787 C2H2ClO+ 1 76.9789 -2.46
  119.0857 C9H11+ 1 119.0855 1.53
  133.0887 C9H11N+ 1 133.0886 0.85
  134.0963 C9H12N+ 1 134.0964 -0.86
  135.0801 C9H11O+ 1 135.0804 -2.4
  145.0887 C10H11N+ 1 145.0886 0.62
  146.0962 C10H12N+ 1 146.0964 -1.58
  148.1119 C10H14N+ 1 148.1121 -1.36
  158.096 C11H12N+ 1 158.0964 -2.7
  159.1043 C11H13N+ 1 159.1043 0
  160.1118 C11H14N+ 1 160.1121 -1.82
  174.1275 C12H16N+ 1 174.1277 -1.14
  176.1431 C12H18N+ 1 176.1434 -1.64
  184.0522 C9H11ClNO+ 2 184.0524 -1.01
  194.073 C11H13ClN+ 2 194.0731 -0.66
  212.0833 C14H12O2+ 2 212.0832 0.78
  252.1146 C14H19ClNO+ 1 252.115 -1.47
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  73.0645 62350.4 84
  76.9787 5064.1 6
  119.0857 6513.6 8
  133.0887 5608.2 7
  134.0963 17095.3 23
  135.0801 3854.4 5
  145.0887 6492.2 8
  146.0962 22170.5 30
  148.1119 7478.7 10
  158.096 12072 16
  159.1043 6044 8
  160.1118 19626.5 26
  174.1275 6410.6 8
  176.1431 464285.4 628
  184.0522 15770.1 21
  194.073 15699.9 21
  212.0833 34150.3 46
  252.1146 737901.2 999
//