ACCESSION: MSBNK-BAFG-CSL23111016701
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00or-9200000000-c927363f5961945b56a9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0229 3.3 41
  49.0068 0.9 11
  50.0153 4.1 51
  51.0232 17.7 224
  52.0183 1.5 19
  53.0261 1 12
  54.0346 0.8 10
  55.0293 4.8 60
  63.9946 2.3 29
  65.0389 56.2 712
  66.0216 9.6 121
  66.0467 1.7 21
  73.9788 4.1 51
  74.9874 0.9 11
  75.9949 2.1 26
  77.0389 78.8 999
  87.9946 10.6 134
  89.0384 0.9 11
  92.0496 19.7 249
  93.0571 9 114
  94.0647 3.3 41
  100.99 10.8 136
  101.9738 1.2 15
  102.0461 1.2 15
  103.0542 1.6 20
  104.0496 9.6 121
  105.0441 2.8 35
  114.0361 1.8 22
  115.0526 0.9 11
  116.9969 3.1 39
  119.0617 1.2 15
  123.0005 1.7 21
  128.9841 3 38
  130.0653 4.2 53
  131.0608 2 25
  132.0459 1.8 22
  142.0526 1.1 13
  146.0117 9.9 125
  149.0153 1.2 15
  150.0113 3.1 39
  158.0631 0.9 11
  222.045 1 12
//