ACCESSION: MSBNK-BAFG-CSL2311095774
RECORD_TITLE: Metazachlor; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Metazachlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₄H₁₆ClN₃O
CH$EXACT_MASS: 277.0982
CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl
CH$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: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.114 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9400000000-f37cfd30c41c7c2c9070
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0433 1.1 10
  65.0425 4.1 40
  76.9819 2 19
  77.0418 101.1 999
  77.0763 1.7 16
  78.0483 1.3 12
  79.0571 32.5 321
  89.04 7.7 76
  90.0479 5.6 55
  91.0559 11.8 116
  102.0458 1.8 17
  103.0547 33.1 327
  104.0604 1.4 13
  105.0702 23 227
  116.0521 1.1 10
  117.0565 20.4 201
  118.065 3 29
  130.0628 1.2 11
  132.0807 2 19
  134.0956 2.3 22
//