ACCESSION: MSBNK-BAFG-CSL23111016702
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; 100 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$NAME: Chloridazon
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₀H₈ClN₃O
CH$EXACT_MASS: 221.0356
CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl
CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
CH$LINK: CAS 1698-60-8
CH$LINK: INCHIKEY WYKYKTKDBLFHCY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.924 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$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$SPLASH: splash10-0udi-9000000000-88dc633bdeb1ad2197de
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  37.0072 2.3 84
  38.0028 0.6 22
  38.0151 1.1 40
  39.0232 5.6 206
  41.0256 0.4 14
  46.9681 1.3 47
  49.0072 4.7 173
  50.0153 20 737
  51.0118 0.4 14
  51.0233 27.1 999
  52.0179 3.6 132
  53.0257 1 36
  61.0077 0.5 18
  62.0151 1.1 40
  63.023 1.3 47
  63.995 0.5 18
  65.0387 2.6 95
  66.0211 4.5 165
  66.0464 0.5 18
  73.9785 0.8 29
  74.0157 1.5 55
  74.9862 0.7 25
  75.0223 0.6 22
  77.0394 3.8 140
  87.9943 1 36
  89.0383 0.4 14
  92.049 0.5 18
//