ACCESSION: EA026906
RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 269
CH$NAME: Metazachlor
CH$NAME: 2-chloranyl-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16ClN3O
CH$EXACT_MASS: 277.0976
CH$SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O
CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
CH$LINK: CAS 67129-08-2
CH$LINK: KEGG C10948
CH$LINK: PUBCHEM CID:49384
CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 44885
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 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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.106
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055
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$ANNOTATION: m/z num {formula mass error(ppm)}
  76.979 1 C2H2ClO+ 76.9789 2.22
  79.0543 1 C6H7+ 79.0542 1.05
  91.0543 1 C7H7+ 91.0542 0.92
  103.0542 1 C8H7+ 103.0542 -0.16
  105.07 1 C8H9+ 105.0699 0.98
  106.0774 1 C8H10+ 106.0777 -3.03
  107.0857 1 C8H11+ 107.0855 1.15
  117.0568 1 C8H7N+ 117.0573 -4.53
  119.0732 1 C8H9N+ 119.073 2.01
  132.0811 1 C9H10N+ 132.0808 2.68
  133.0758 1 C8H9N2+ 133.076 -1.46
  134.0966 1 C9H12N+ 134.0964 1.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  76.979 11750.5 7
  79.0543 8463.4 5
  91.0543 2981.4 1
  103.0542 4227.2 2
  105.07 204669 130
  106.0774 4204.3 2
  107.0857 12072.3 7
  117.0568 4710.5 2
  119.0732 7056.5 4
  132.0811 11813.2 7
  133.0758 10914.7 6
  134.0966 1570705.7 999
