ACCESSION: MSBNK-Eawag-EQ00008852
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 88
CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEMSPIDER 14790
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.540 min
MS$FOCUSED_ION: BASE_PEAK 220.0283
MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 122311353.56
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-1190000000-abd776d3d8a370abeeda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.59
  65.9985 C3NO- 1 65.9985 -1.22
  73.9803 C2HClN- 1 73.9803 0.17
  74.9643 C2ClO- 1 74.9643 -0.26
  100.9674 C3ClNO- 1 100.9674 -0.06
  100.9913 C3H2ClN2- 1 100.9912 0.79
  117.0459 C7H5N2- 1 117.0458 0.69
  144.0566 C8H6N3- 1 144.0567 -1.15
  150.0115 C8H5ClN- 1 150.0116 -0.73
  184.0516 C10H6N3O- 1 184.0516 -0.2
  220.0283 C10H7ClN3O- 1 220.0283 -0.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0145 949243.2 31
  65.9985 400670.9 13
  73.9803 2171778 71
  74.9643 1612815.6 52
  100.9674 1540424 50
  100.9913 1169181 38
  117.0459 593861.2 19
  144.0566 400548.5 13
  150.0115 996396.6 32
  184.0516 354397.2 11
  220.0283 30499572 999
//
