ACCESSION: MSBNK-CASMI_2016-SM841601
RECORD_TITLE: Metazachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8416

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$EXACT_MASS: 277.09819
CH$SMILES: Cc1cccc(C)c1N(Cn1cccn1)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.257 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.1052
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-0940000000-9326198e06099730c78c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9788 C2H2ClO+ 1 76.9789 -0.37
  77.0388 C6H5+ 1 77.0386 2.6
  105.0698 C8H9+ 1 105.0699 -0.46
  123.0803 C8H11O+ 1 123.0804 -1.43
  132.0809 C9H10N+ 1 132.0808 0.95
  134.0964 C9H12N+ 1 134.0964 -0.22
  210.068 C11H13ClNO+ 1 210.068 -0.03
  242.0943 C12H17ClNO2+ 1 242.0942 0.09
  278.1055 C14H17ClN3O+ 1 278.1055 0.28
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.9788 3306552.8 12
  77.0388 320833.6 1
  105.0698 2451557.5 9
  123.0803 308115.8 1
  132.0809 491470.1 1
  134.0964 264336880 999
  210.068 125277816 473
  242.0943 824928.1 3
  278.1055 4452227.5 16
//