ACCESSION: MSBNK-Eawag-EQ00008806
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0gbd-9300000000-2d0a81cf675fd4c2a2c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.87
  51.0229 C4H3+ 1 51.0229 0.37
  52.0182 C3H2N+ 1 52.0182 0.32
  53.0386 C4H5+ 1 53.0386 0.25
  55.0291 C2H3N2+ 1 55.0291 0.07
  63.9949 CH3ClN+ 1 63.9949 0.83
  65.0386 C5H5+ 1 65.0386 -0.25
  66.0213 C3H2N2+ 1 66.0212 0.27
  66.0463 C5H6+ 1 66.0464 -2.12
  67.0291 C3H3N2+ 1 67.0291 -0.12
  73.979 C2HClN+ 1 73.9792 -2.14
  74.9869 C2H2ClN+ 1 74.987 -1.28
  75.9948 C2H3ClN+ 1 75.9949 -0.5
  77.0385 C6H5+ 1 77.0386 -0.99
  81.0334 C5H5O+ 1 81.0335 -1.49
  87.9949 C3H3ClN+ 1 87.9949 -0.03
  92.0495 C6H6N+ 1 92.0495 -0.05
  93.0573 C6H7N+ 1 93.0573 0.08
  94.0651 C6H8N+ 1 94.0651 -0.2
  95.0491 C6H7O+ 1 95.0491 -0.18
  100.9901 C3H2ClN2+ 1 100.9901 0.05
  101.9742 C3HClNO+ 1 101.9741 0.46
  104.0495 C7H6N+ 1 104.0495 -0.03
  105.0447 C6H5N2+ 1 105.0447 -0.1
  114.0338 C8H4N+ 1 114.0338 0.1
  116.9976 C4H4ClNO+ 1 116.9976 -0.29
  119.0602 C7H7N2+ 1 119.0604 -1.4
  122.9996 C7H4Cl+ 1 122.9996 0.28
  128.985 C4H2ClN2O+ 1 128.985 -0.41
  130.0651 C9H8N+ 1 130.0651 0.05
  131.0602 C8H7N2+ 1 131.0604 -1.42
  132.0444 C8H6NO+ 2 132.0444 0.04
  146.0116 C4H5ClN3O+ 1 146.0116 0.07
  149.0156 C9H6Cl+ 1 149.0153 2.16
  150.0106 C8H5ClN+ 1 150.0105 0.76
  193.0286 C10H8ClNO+ 1 193.0289 -1.48
  222.0428 C10H9ClN3O+ 1 222.0429 -0.38
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  50.0151 1998751.2 44
  51.0229 4254138.5 93
  52.0182 553241.6 12
  53.0386 8585651 189
  55.0291 4953108 109
  63.9949 2521034.5 55
  65.0386 45316576 999
  66.0213 3383408.5 74
  66.0463 485069.1 10
  67.0291 634958.7 13
  73.979 1747816.9 38
  74.9869 492609.8 10
  75.9948 1910926.9 42
  77.0385 9284626 204
  81.0334 893319.5 19
  87.9949 7362724 162
  92.0495 28297326 623
  93.0573 6097895.5 134
  94.0651 5141298 113
  95.0491 30210600 665
  100.9901 9359604 206
  101.9742 834257.6 18
  104.0495 14026946 309
  105.0447 8676718 191
  114.0338 485448.8 10
  116.9976 1226071.4 27
  119.0602 610086.1 13
  122.9996 580638.7 12
  128.985 4409315.5 97
  130.0651 3007114.8 66
  131.0602 1025801.9 22
  132.0444 1489946.8 32
  146.0116 7447974 164
  149.0156 638869.9 14
  150.0106 1340054.5 29
  193.0286 949408.6 20
  222.0428 625677.2 13
//
