ACCESSION: MSBNK-Eawag-EQ00008809
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
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 4.559 min
MS$FOCUSED_ION: BASE_PEAK 222.043
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 516363769.41
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: splash10-0udi-9000000000-9b3f29e0959b21d5cec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.64
  51.0229 C4H3+ 1 51.0229 0.44
  52.0182 C3H2N+ 1 52.0182 0.1
  53.0022 C3HO+ 1 53.0022 -0.32
  53.026 C3H3N+ 1 53.026 -0.49
  53.0386 C4H5+ 1 53.0386 0.25
  54.0339 C3H4N+ 1 54.0338 1.21
  55.0291 C2H3N2+ 1 55.0291 0.49
  60.9841 C2H2Cl+ 1 60.984 1.71
  62.9632 CClO+ 1 62.9632 -0.61
  63.023 C5H3+ 1 63.0229 0.98
  63.9948 CH3ClN+ 1 63.9949 -1.13
  65.0386 C5H5+ 1 65.0386 0.1
  66.0213 C3H2N2+ 1 66.0212 0.27
  66.0464 C5H6+ 1 66.0464 0.53
  72.984 C3H2Cl+ 1 72.984 1.13
  73.9792 C2HClN+ 1 73.9792 0.03
  74.987 C2H2ClN+ 1 74.987 0.15
  75.0228 C6H3+ 1 75.0229 -1.5
  75.9949 C2H3ClN+ 1 75.9949 0
  77.0385 C6H5+ 1 77.0386 -0.7
  87.9948 C3H3ClN+ 1 87.9949 -0.12
  89.0386 C7H5+ 1 89.0386 0.24
  92.0496 C6H6N+ 1 92.0495 1.36
  93.0574 C6H7N+ 1 93.0573 0.65
  95.0492 C6H7O+ 1 95.0491 0.15
  105.0448 C6H5N2+ 1 105.0447 1.06
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  50.0151 13022547 490
  51.0229 26532760 999
  52.0182 3794423.5 142
  53.0022 592634.6 22
  53.026 857025.5 32
  53.0386 1773827.8 66
  54.0339 491032.9 18
  55.0291 1281080.4 48
  60.9841 317713.3 11
  62.9632 303900.1 11
  63.023 954238.2 35
  63.9948 1175618.1 44
  65.0386 11058982 416
  66.0213 8985334 338
  66.0464 1329599.5 50
  72.984 552163.7 20
  73.9792 1372495.6 51
  74.987 875935.8 32
  75.0228 512592.7 19
  75.9949 536491.8 20
  77.0385 3693990.8 139
  87.9948 2965790.5 111
  89.0386 592119.6 22
  92.0496 661241.8 24
  93.0574 997165.2 37
  95.0492 5348965 201
  105.0448 1530460.6 57
//
