ACCESSION: MSBNK-BAFG-CSL23111016714
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0udi-9000000000-6c6a49c635bee2ada45a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  37.0077 1.5 36
  38.0156 1 24
  39.0109 0.5 12
  39.0231 8.2 198
  40.0175 0.5 12
  41.0266 0.6 14
  46.9681 1.3 31
  48.9844 0.8 19
  49.0075 3.1 75
  50.0151 16.6 402
  51.0232 41.2 999
  52.0183 4.9 118
  53.0261 2.3 55
  54.0339 0.7 16
  55.0293 1.9 46
  60.984 0.7 16
  62.0146 0.4 9
  63.023 1.7 41
  63.9949 1.2 29
  65.0388 14.6 354
  66.0212 11.3 273
  66.0462 1.6 38
  72.9834 0.5 12
  73.9788 2.8 67
  74.0148 1 24
  74.9865 1.4 33
  75.0229 1.2 29
  75.9946 0.6 14
  77.0388 18.2 441
  87.9951 4.9 118
  88.0296 0.5 12
  89.0374 0.7 16
  92.0495 1.2 29
  93.0569 1.9 46
  100.989 1.1 26
  103.0556 0.6 14
  104.0492 1.1 26
  113.0396 0.6 14
  114.0333 0.6 14
  116.9974 0.6 14
  122.9998 0.6 14
//