ACCESSION: MSBNK-Eawag-EA026906
RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 269

CH$NAME: Metazachlor
CH$NAME: 2-chloranyl-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClN₃O
CH$EXACT_MASS: 277.0976
CH$SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
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$LINK: KEGG C10948
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.106
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0900000000-6a63f65601661ee685da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.979 C2H2ClO+ 1 76.9789 2.22
  79.0543 C6H7+ 1 79.0542 1.05
  91.0543 C7H7+ 1 91.0542 0.92
  103.0542 C8H7+ 1 103.0542 -0.16
  105.07 C8H9+ 1 105.0699 0.98
  106.0774 C8H10+ 1 106.0777 -3.03
  107.0857 C8H11+ 1 107.0855 1.15
  117.0568 C8H7N+ 1 117.0573 -4.53
  119.0732 C8H9N+ 1 119.073 2.01
  132.0811 C9H10N+ 1 132.0808 2.68
  133.0758 C8H9N2+ 1 133.076 -1.46
  134.0966 C9H12N+ 1 134.0964 1.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76.979 11750.5 7
  79.0543 8463.4 5
  91.0543 2981.4 1
  103.0542 4227.2 2
  105.07 204669 130
  106.0774 4204.3 2
  107.0857 12072.3 7
  117.0568 4710.5 2
  119.0732 7056.5 4
  132.0811 11813.2 7
  133.0758 10914.7 6
  134.0966 1570705.7 999
//