ACCESSION: MSBNK-BAFG-CSL23111016710
RECORD_TITLE: Chloridazon; 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$NAME: Chloridazon
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0fbc-9510000000-9e483acf319fc0bccc49
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0234 1.3 14
  50.0151 1.9 21
  51.0232 7.6 87
  55.0295 6.1 70
  63.9945 3 34
  65.0389 47.9 552
  66.0206 4 46
  73.9794 2.5 28
  75.9952 2.3 26
  77.0389 86.6 999
  83.0242 2.9 33
  87.9946 9.1 104
  92.0496 71.7 827
  93.0575 9.9 114
  94.0652 13.7 158
  100.9898 16 184
  101.9741 2.3 26
  103.0538 1.3 14
  104.0494 51.6 595
  105.0448 3.7 42
  115.0538 0.9 10
  116.0495 1.1 12
  116.9969 3 34
  119.0601 2.6 29
  122.9986 1.3 14
  128.9851 18.1 208
  130.0652 8 92
  131.0595 3.6 41
  132.0445 3.4 39
  132.0678 1.3 14
  142.0521 1.5 17
  146.0119 24.4 281
  149.0148 3.2 36
  150.0107 5.4 62
  158.0641 3.1 35
  159.0551 3 34
  177.021 1 11
  186.0659 2.3 26
  193.0292 7.3 84
  205.0179 1.4 16
  222.0431 31.2 359
//