ACCESSION: MSBNK-BAFG-CSL23111017856
RECORD_TITLE: Chloridazone-methyl-desphenyl; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: Chloridazone-methyl-desphenyl
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₅H₆ClN₃O
CH$EXACT_MASS: 159.0199
CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl
CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3
CH$LINK: CAS 17254-80-7
CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.787 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272
MS$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$SPLASH: splash10-000i-9400000000-4df6c019bb19df727b51
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  40.0172 0.1 66
  42.0326 0.3 199
  48.9846 0.1 66
  52.0172 0.5 333
  53.0248 0.1 66
  54.0317 0.5 333
  55.0269 0.1 66
  57.0445 0.1 66
  58.0266 0.1 66
  60.9826 0.1 66
  69.0435 0.2 133
  75.9942 0.3 199
  85.992 0.1 66
  87.9929 1.5 999
  88.9951 0.6 399
  115.9876 0.1 66
  116.9936 0.3 199
  117.9997 0.2 133
  130.0035 0.2 133
  131.0053 0.3 199
  146.0021 0.2 133
  160.0265 0.6 399
  161.0276 0.2 133
//