ACCESSION: EA070613
RECORD_TITLE: Metazachlor ESA; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 706
CH$NAME: Metazachlor ESA
CH$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$LINK: CHEMSPIDER 24721983
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  69.0448 1 C3H5N2+ 69.0447 0.66
  77.0387 1 C6H5+ 77.0386 1.08
  79.0542 1 C6H7+ 79.0542 0.3
  91.0543 1 C7H7+ 91.0542 0.37
  103.0543 1 C8H7+ 103.0542 1.1
  105.0699 1 C8H9+ 105.0699 0.32
  106.0777 1 C8H10+ 106.0777 -0.02
  107.0855 1 C8H11+ 107.0855 -0.34
  118.0652 1 C8H8N+ 118.0651 0.88
  119.073 1 C8H9N+ 119.073 0.41
  132.081 1 C9H10N+ 132.0808 1.32
  134.0965 1 C9H12N+ 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
