ACCESSION: MSBNK-UFZ-WANA0255237762PH
RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Metazachlor
CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClN₃O
CH$EXACT_MASS: 277.098189812
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl
CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
CH$LINK: CAS 67129-08-2
CH$LINK: CHEBI 6798
CH$LINK: KEGG C10948
CH$LINK: PUBCHEM CID:49384
CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 44885
CH$LINK: COMPTOX DTXSID4058156

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290
AC$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 10.152 min

MS$FOCUSED_ION: BASE_PEAK 278.106
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16968030
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$SPLASH: splash10-001i-0900000000-2849671bb36015959e0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 1 76.9789 -1.2
  79.0542 C6H7+ 1 79.0542 -0.55
  91.0543 C7H7+ 1 91.0542 0.77
  103.0542 C8H7+ 1 103.0542 -0.22
  105.0698 C8H9+ 1 105.0699 -0.37
  106.0776 C8H10+ 1 106.0777 -1.16
  107.0854 C8H11+ 1 107.0855 -1.01
  117.0572 C8H7N+ 1 117.0573 -0.69
  119.0728 C8H9N+ 1 119.073 -0.95
  123.0805 C8H11O+ 2 123.0804 0.37
  132.0808 C9H10N+ 1 132.0808 0.52
  133.0762 C8H9N2+ 1 133.076 1.35
  134.0964 C9H12N+ 1 134.0964 -0.27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  76.9788 15848.8 18
  79.0542 7088.7 8
  91.0543 1445.4 1
  103.0542 3065.5 3
  105.0698 147977.2 175
  106.0776 4181.2 4
  107.0854 6550.2 7
  117.0572 1070.3 1
  119.0728 4676 5
  123.0805 1888.5 2
  132.0808 6102.8 7
  133.0762 7991 9
  134.0964 842951 999
//