ACCESSION: MSBNK-Athens_Univ-AU277402
RECORD_TITLE: Desphenyl chloridazon; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2774

CH$NAME: Desphenyl chloridazon
CH$NAME: 5-Amino-4-chloropyridazin-3(2H)-one
CH$NAME: 4-amino-5-chloro-1H-pyridazin-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₄ClN₃O
CH$EXACT_MASS: 145.0042894
CH$SMILES: NC1=C(Cl)C(=O)NN=C1
CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
CH$LINK: CAS 6339-19-1
CH$LINK: CHEBI 83479
CH$LINK: PUBCHEM CID:95827
CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 86506
CH$LINK: COMPTOX DTXSID50212792

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 2.323 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$FOCUSED_ION: BASE_PEAK 151.0854
MS$FOCUSED_ION: PRECURSOR_M/Z 146.0116
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$SPLASH: splash10-0002-0900000000-0182dae18c30f2d41cbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9971 C4H4ClNO+ 1 116.9976 -4.35
  118.9932 C4H4[37]ClNO+ 1 118.9952 -17.13
  146.0103 C4H5ClN3O+ 1 146.0116 -8.48
  147.0131 C3[13]CH5ClN3O+ 1 147.0155 -16.45
  148.0076 C4H5[37]ClN3O+ 1 148.0092 -10.52
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  116.9971 2680 74
  118.9932 844 23
  146.0103 36056 999
  147.0131 1828 50
  148.0076 13968 387
//