ACCESSION: MSBNK-Eawag-EA070613
RECORD_TITLE: Metazachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 706

CH$NAME: Metazachlor OXA
CH$NAME: 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxo-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅N₃O₃
CH$EXACT_MASS: 273.1113
CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
CH$IUPAC: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
CH$LINK: INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24721983
CH$LINK: COMPTOX DTXSID00891455

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 274.1193
MS$FOCUSED_ION: PRECURSOR_M/Z 274.1186
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$SPLASH: splash10-0aor-5900000000-1cf1a4f04acd49c9d88f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0448 C3H5N2+ 1 69.0447 0.66
  77.0387 C6H5+ 1 77.0386 1.08
  79.0542 C6H7+ 1 79.0542 0.3
  91.0543 C7H7+ 1 91.0542 0.37
  103.0543 C8H7+ 1 103.0542 1.1
  105.0699 C8H9+ 1 105.0699 0.32
  106.0777 C8H10+ 1 106.0777 -0.02
  107.0855 C8H11+ 1 107.0855 -0.34
  118.0652 C8H8N+ 1 118.0651 0.88
  119.073 C8H9N+ 1 119.073 0.41
  132.081 C9H10N+ 1 132.0808 1.32
  134.0965 C9H12N+ 1 134.0964 0.33
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0448 27110.5 636
  77.0387 2631.3 61
  79.0542 11405.9 267
  91.0543 18346.7 430
  103.0543 4849.8 113
  105.0699 42544.7 999
  106.0777 9238.7 216
  107.0855 5361.4 125
  118.0652 5723.9 134
  119.073 4923 115
  132.081 4273.8 100
  134.0965 27496.9 645
//