ACCESSION: MSBNK-Eawag-EA070606
RECORD_TITLE: Metazachlor OXA; 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 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 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 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$SPLASH: splash10-05o0-2900000000-15f3a237bacb70e3acc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0448 C3H5N2+ 1 69.0447 1.24
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0543 C6H7+ 1 79.0542 1.56
  91.0544 C7H7+ 1 91.0542 1.9
  103.0545 C8H7+ 1 103.0542 2.85
  105.07 C8H9+ 1 105.0699 1.17
  106.0779 C8H10+ 1 106.0777 1.59
  107.0857 C8H11+ 1 107.0855 1.34
  118.0646 C8H8N+ 1 118.0651 -4.54
  119.0731 C8H9N+ 1 119.073 1.59
  132.0808 C9H10N+ 1 132.0808 0.26
  133.0761 C8H9N2+ 1 133.076 0.49
  134.0966 C9H12N+ 1 134.0964 1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0448 112446.7 487
  77.0385 4010.7 17
  79.0543 14628.2 63
  91.0544 26787.2 116
  103.0545 5416.1 23
  105.07 123368.7 534
  106.0779 41260.7 178
  107.0857 35091.6 152
  118.0646 6962.6 30
  119.0731 33471.6 145
  132.0808 10102.1 43
  133.0761 4019.6 17
  134.0966 230589.3 999
//