ACCESSION: EA026913
RECORD_TITLE: Metazachlor; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  76.9789 1 C2H2ClO+ 76.9789 0.41
  77.0386 1 C6H5+ 77.0386 0.04
  79.0543 1 C6H7+ 79.0542 0.55
  91.0542 1 C7H7+ 91.0542 0.26
  103.0542 1 C8H7+ 103.0542 0.03
  105.0699 1 C8H9+ 105.0699 0.41
  106.0777 1 C8H10+ 106.0777 -0.3
  107.0855 1 C8H11+ 107.0855 -0.25
  117.0573 1 C8H7N+ 117.0573 -0.09
  118.0647 1 C8H8N+ 118.0651 -3.44
  119.073 1 C8H9N+ 119.073 0.33
  132.0807 1 C9H10N+ 132.0808 -0.8
  133.0761 1 C8H9N2+ 133.076 0.87
  134.0965 1 C9H12N+ 134.0964 0.33
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  76.9789 3902.2 7
  77.0386 8773.2 16
  79.0543 31296 59
  91.0542 4179.9 7
  103.0542 20181.2 38
  105.0699 335669.8 633
  106.0777 5707.6 10
  107.0855 8953.4 16
  117.0573 2541.1 4
  118.0647 2212.1 4
  119.073 7018.4 13
  132.0807 8091.6 15
  133.0761 7344 13
  134.0965 529316.1 999
