ACCESSION: MSBNK-Athens_Univ-AU231702
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2317

CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈ClN₃O
CH$EXACT_MASS: 221.0355896
CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1
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$LINK: CHEBI 81838
CH$LINK: KEGG C18570
CH$LINK: PUBCHEM CID:15546
CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14790
CH$LINK: COMPTOX DTXSID3034872

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.292 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 222.0426
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0090000000-feb7e01aafc8600b43c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.9841 C4H2ClN2O+ 1 128.985 -6.74
  146.0105 C4H5ClN3O+ 1 146.0116 -7.3
  186.0652 C10H8N3O+ 1 186.0662 -5.13
  193.0276 C10H8ClNO+ 1 193.0289 -6.57
  222.0425 C10H9ClN3O+ 1 222.0429 -1.57
  223.0454 C9[13]CH9ClN3O+ 1 223.0468 -5.99
  224.0396 C10H9[37]ClN3O+ 1 224.0405 -3.85
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  128.9841 18944 9
  146.0105 18032 8
  186.0652 19468 9
  193.0276 16052 7
  222.0425 2080176 999
  223.0454 188740 90
  224.0396 528176 253
//