ACCESSION: MSBNK-BAFG-CSL23111017655
RECORD_TITLE: Chloridazone-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$NAME: Chloridazone-desphenyl
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₄H₄ClN₃O
CH$EXACT_MASS: 145.0043
CH$SMILES: C1=NNC(=O)C(=C1N)Cl
CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
CH$LINK: CAS 6339-19-1
CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N

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

MS$FOCUSED_ION: PRECURSOR_M/Z 143.997
MS$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$SPLASH: splash10-0ue9-9000000000-0f40cf7aa05f7f7f9e06
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  34.9692 1.2 999
  41.9985 0.1 83
  50.0032 0.2 166
  51.0108 0.4 333
  52.0186 0.4 333
  53.0033 0.5 416
  64.0057 0.2 166
  65.0139 0.3 249
  79.0048 0.3 249
//