ACCESSION: MSBNK-BAFG-CSL23111016707
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$SPLASH: splash10-0g2c-9510000000-09cd1dbeb2ac92d272b3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  39.0233 1.7 24
  50.0151 2 28
  51.0229 9 129
  52.0184 0.8 11
  55.029 3.9 56
  63.9951 2.4 34
  65.0388 41.3 593
  66.0216 5 71
  66.0458 0.9 12
  73.9793 2 28
  74.9883 0.8 11
  75.9948 2 28
  77.039 69.5 999
  83.0235 1.7 24
  87.9943 8.6 123
  92.0496 44.3 636
  93.057 7.6 109
  94.065 10.4 149
  100.99 12.1 173
  101.9732 1.1 15
  102.0454 0.8 11
  103.054 1.7 24
  104.0494 37.4 537
  105.0446 2.3 33
  114.0334 1 14
  115.0532 0.8 11
  116.0484 0.9 12
  116.9973 2.5 35
  119.0601 1.6 22
  122.9991 1.3 18
  128.9849 11.6 166
  130.0649 5.4 77
  131.0593 2.9 41
  132.0442 1.8 25
  142.0518 1.4 20
  146.0115 17.7 254
  149.0141 2.2 31
  150.0101 3.3 47
  158.0603 1.4 20
  159.0563 1.8 25
  177.0202 0.8 11
  186.0664 1.9 27
  193.0282 5.4 77
  205.0154 1 14
  222.0428 44.6 641
//