ACCESSION: MSBNK-Athens_Univ-AU330005
RECORD_TITLE: Chloridazon; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3300

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.3 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$FOCUSED_ION: BASE_PEAK 222.0425
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-000t-0900000000-9b90e9a1dc4b4b1a8716
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0334 C8H4N+ 1 114.0338 -3.64
  116.0479 C8H6N+ 1 116.0495 -14
  116.9965 C4H4ClNO+ 1 116.9976 -9.12
  117.0556 C8H7N+ 1 117.0573 -14.65
  122.9992 C7H4Cl+ 1 122.9996 -3.27
  128.0477 C9H6N+ 1 128.0495 -13.71
  128.9838 C4H2ClN2O+ 1 128.985 -9.56
  130.0642 C9H8N+ 1 130.0651 -7.31
  131.0595 C8H7N2+ 1 131.0604 -6.97
  132.0421 C8H6NO+ 2 132.0444 -16.99
  133.0497 C8H7NO+ 1 133.0522 -18.61
  142.0526 C9H6N2+ 1 142.0525 0.66
  146.0105 C4H5ClN3O+ 1 146.0116 -7.62
  148.0073 C4H5[37]ClN3O+ 1 148.0092 -12.67
  149.0144 C9H6Cl+ 2 149.0153 -5.71
  150.0095 C9N3+ 2 150.0087 5.54
  151.0125 C4HN5O2+ 2 151.0125 0.03
  158.068 C9H8N3+ 1 158.0713 -20.76
  159.054 C9H7N2O+ 1 159.0553 -7.93
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  114.0334 484 94
  116.0479 316 61
  116.9965 604 118
  117.0556 364 71
  122.9992 1392 272
  128.0477 456 89
  128.9838 1084 212
  130.0642 2816 551
  131.0595 1088 212
  132.0421 708 138
  133.0497 312 61
  142.0526 388 75
  146.0105 5104 999
  148.0073 1984 388
  149.0144 436 85
  150.0095 2024 396
  151.0125 364 71
  158.068 368 72
  159.054 416 81
//