ACCESSION: MSBNK-Eawag-EQ00008808
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0uxr-9000000000-3e29abcc664ffa909705
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.8
  51.023 C4H3+ 1 51.0229 0.74
  52.0182 C3H2N+ 1 52.0182 0.68
  53.0022 C3HO+ 1 53.0022 0.98
  53.026 C3H3N+ 1 53.026 0.23
  53.0386 C4H5+ 1 53.0386 0.97
  54.0339 C3H4N+ 1 54.0338 0.58
  55.0291 C2H3N2+ 1 55.0291 1.18
  60.9839 C2H2Cl+ 1 60.984 -1.1
  62.9634 CClO+ 1 62.9632 3.08
  63.0229 C5H3+ 1 63.0229 -0.48
  63.995 CH3ClN+ 1 63.9949 2.03
  65.0386 C5H5+ 1 65.0386 0.34
  66.0213 C3H2N2+ 1 66.0212 0.27
  66.0464 C5H6+ 1 66.0464 0.42
  67.0291 C3H3N2+ 1 67.0291 0.11
  68.0131 C3H2NO+ 1 68.0131 0.6
  72.9839 C3H2Cl+ 1 72.984 -0.12
  73.9792 C2HClN+ 1 73.9792 -0.18
  74.987 C2H2ClN+ 1 74.987 -0.67
  75.0229 C6H3+ 1 75.0229 0.03
  75.9948 C2H3ClN+ 1 75.9949 -0.7
  77.0386 C6H5+ 1 77.0386 -0.3
  81.0333 C5H5O+ 1 81.0335 -2.43
  87.9949 C3H3ClN+ 1 87.9949 0.32
  89.0386 C7H5+ 1 89.0386 0.33
  92.0496 C6H6N+ 1 92.0495 1.19
  93.0574 C6H7N+ 1 93.0573 1.06
  95.0492 C6H7O+ 1 95.0491 0.47
  100.9902 C3H2ClN2+ 1 100.9901 1.41
  103.0544 C8H7+ 1 103.0542 1.22
  104.0492 C7H6N+ 1 104.0495 -2.75
  105.0448 C6H5N2+ 1 105.0447 0.41
  114.0338 C8H4N+ 1 114.0338 -0.24
  116.9975 C4H4ClNO+ 1 116.9976 -0.94
  122.9995 C7H4Cl+ 1 122.9996 -0.53
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50.0151 7820062.5 341
  51.023 22648678 988
  52.0182 3098209.2 135
  53.0022 313692.6 13
  53.026 622552.1 27
  53.0386 3528727 154
  54.0339 618291.4 26
  55.0291 2195913.8 95
  60.9839 291732.9 12
  62.9634 261821.5 11
  63.0229 667700.2 29
  63.995 1349372 58
  65.0386 22885146 999
  66.0213 10396743 453
  66.0464 1663304.1 72
  67.0291 292613.8 12
  68.0131 341564.2 14
  72.9839 497067.5 21
  73.9792 2304798.5 100
  74.987 845455.2 36
  75.0229 310585 13
  75.9948 824810.5 36
  77.0386 5762775.5 251
  81.0333 345743.4 15
  87.9949 5182113 226
  89.0386 393246.2 17
  92.0496 1506305.9 65
  93.0574 2509218.8 109
  95.0492 11208167 489
  100.9902 1493102.2 65
  103.0544 545304.8 23
  104.0492 827885.9 36
  105.0448 3657415.2 159
  114.0338 389998.5 17
  116.9975 510754.9 22
  122.9995 463719.2 20
//
