ACCESSION: MSBNK-Eawag-EA070612
RECORD_TITLE: Metazachlor OXA; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-05o0-2900000000-52a557d50e91a1c65a1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.07
  79.0543 C6H7+ 1 79.0542 1.05
  91.0542 C7H7+ 1 91.0542 -0.84
  103.0543 C8H7+ 1 103.0542 0.61
  105.0699 C8H9+ 1 105.0699 -0.16
  106.0777 C8H10+ 1 106.0777 -0.2
  107.0855 C8H11+ 1 107.0855 -0.25
  118.065 C8H8N+ 1 118.0651 -0.73
  119.0729 C8H9N+ 1 119.073 -0.26
  132.0809 C9H10N+ 1 132.0808 0.79
  133.0757 C8H9N2+ 1 133.076 -2.14
  134.0964 C9H12N+ 1 134.0964 -0.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0447 42664.3 536
  79.0543 3751.2 47
  91.0542 10445.6 131
  103.0543 3145.7 39
  105.0699 49887.8 627
  106.0777 13141.8 165
  107.0855 11844.6 149
  118.065 1971.7 24
  119.0729 9502.9 119
  132.0809 4058.7 51
  133.0757 2539.5 31
  134.0964 79379.9 999
//