ACCESSION: EA070612
RECORD_TITLE: Metazachlor ESA; LC-ESI-ITFT; MS2; 75%; R=15000; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  69.0447 1 C3H5N2+ 69.0447 -0.07
  79.0543 1 C6H7+ 79.0542 1.05
  91.0542 1 C7H7+ 91.0542 -0.84
  103.0543 1 C8H7+ 103.0542 0.61
  105.0699 1 C8H9+ 105.0699 -0.16
  106.0777 1 C8H10+ 106.0777 -0.2
  107.0855 1 C8H11+ 107.0855 -0.25
  118.065 1 C8H8N+ 118.0651 -0.73
  119.0729 1 C8H9N+ 119.073 -0.26
  132.0809 1 C9H10N+ 132.0808 0.79
  133.0757 1 C8H9N2+ 133.076 -2.14
  134.0964 1 C9H12N+ 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
