ACCESSION: MSBNK-Athens_Univ-AU231706
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; CE: Ramp 18.8-28.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.8-28.2 eV
AC$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 5.420 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$FOCUSED_ION: BASE_PEAK 222.0429
MS$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$SPLASH: splash10-00di-0190000000-ffd459e4b59147aafc5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0389 C5H5+ 1 65.0386 5.04
  92.0493 C6H6N+ 1 92.0495 -1.59
  104.0498 C7H6N+ 1 104.0495 3.17
  128.9843 C4H2ClN2O+ 1 128.985 -5.17
  130.0641 C9H8N+ 1 130.0651 -7.62
  130.9817 C4H2[37]ClN2O+ 1 130.9826 -6.89
  131.0611 C8H7N2+ 1 131.0604 5.47
  132.0434 C8H6NO+ 2 132.0444 -7.13
  146.0108 C4H5ClN3O+ 1 146.0116 -4.96
  148.0077 C4H5[37]ClN3O+ 1 148.0092 -10.15
  159.0553 C9H7N2O+ 1 159.0553 0.24
  186.0662 C10H8N3O+ 1 186.0662 0.19
  193.0274 C10H8ClNO+ 1 193.0289 -7.95
  194.0356 C10H9ClNO+ 1 194.0367 -5.78
  195.0288 C10H8[37]ClNO+ 1 195.0265 11.61
  207.0218 C9H6ClN3O+ 1 207.0194 11.82
  222.0429 C10H9ClN3O+ 1 222.0429 0
  223.0454 C9[13]CH9ClN3O+ 1 223.0468 -5.99
  224.0399 C10H9[37]ClN3O+ 1 224.0405 -2.43
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0389 720 8
  92.0493 1024 11
  104.0498 1032 11
  128.9843 3508 39
  130.0641 568 6
  130.9817 656 7
  131.0611 484 5
  132.0434 496 5
  146.0108 2444 27
  148.0077 548 6
  159.0553 716 8
  186.0662 1352 15
  193.0274 1808 20
  194.0356 532 6
  195.0288 732 8
  207.0218 500 5
  222.0429 88392 999
  223.0454 7928 89
  224.0399 24168 273
//