ACCESSION: MSBNK-Eawag-EQ00008853
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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-9540000000-20f1acac85f01e0b84a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 0
  65.9985 C3NO- 1 65.9985 0.17
  73.9803 C2HClN- 1 73.9803 0.38
  74.9643 C2ClO- 1 74.9643 0.35
  92.0506 C6H6N- 1 92.0506 0.8
  100.9674 C3ClNO- 1 100.9674 0.54
  100.9913 C3H2ClN2- 1 100.9912 0.71
  117.046 C7H5N2- 1 117.0458 1.28
  144.0567 C8H6N3- 1 144.0567 -0.09
  150.0116 C8H5ClN- 1 150.0116 -0.22
  184.0514 C10H6N3O- 1 184.0516 -1.2
  220.0284 C10H7ClN3O- 1 220.0283 0.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0145 2185931 288
  65.9985 1261670.8 166
  73.9803 4145583 546
  74.9643 7577083 999
  92.0506 119951.7 15
  100.9674 2394234.5 315
  100.9913 1101184.5 145
  117.046 2149091.5 283
  144.0567 630767.7 83
  150.0116 2371116.2 312
  184.0514 477639.8 62
  220.0284 7179620 946
//
