ACCESSION: MSBNK-Eawag-EQ00008805
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-0fr7-9400000000-1d3cb6801691c3caa772
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.56
  51.023 C4H3+ 1 51.0229 0.67
  53.0386 C4H5+ 1 53.0386 0.32
  55.0291 C2H3N2+ 1 55.0291 0.07
  63.9948 CH3ClN+ 1 63.9949 -0.24
  65.0386 C5H5+ 1 65.0386 0.22
  66.0213 C3H2N2+ 1 66.0212 0.84
  67.0291 C3H3N2+ 1 67.0291 0.45
  73.9792 C2HClN+ 1 73.9792 -0.28
  75.9948 C2H3ClN+ 1 75.9949 -0.2
  77.0385 C6H5+ 1 77.0386 -0.4
  81.0336 C5H5O+ 2 81.0335 1.05
  83.024 C3H3N2O+ 1 83.024 0.34
  87.9949 C3H3ClN+ 1 87.9949 0.66
  92.0495 C6H6N+ 1 92.0495 0.12
  93.0573 C6H7N+ 1 93.0573 -0.01
  94.0651 C6H8N+ 1 94.0651 0.2
  95.0492 C6H7O+ 1 95.0491 0.15
  100.9901 C3H2ClN2+ 1 100.9901 0.36
  101.974 C3HClNO+ 1 101.9741 -0.74
  103.0541 C8H7+ 1 103.0542 -0.78
  104.0495 C7H6N+ 1 104.0495 0.11
  105.0448 C6H5N2+ 1 105.0447 0.56
  116.9977 C4H4ClNO+ 1 116.9976 0.69
  119.0606 C7H7N2+ 1 119.0604 1.74
  128.985 C4H2ClN2O+ 1 128.985 0.06
  130.0652 C9H8N+ 1 130.0651 0.52
  131.0604 C8H7N2+ 1 131.0604 0.09
  132.0444 C8H6NO+ 2 132.0444 0.15
  142.0526 C9H6N2+ 1 142.0525 0.61
  146.0117 C4H5ClN3O+ 1 146.0116 0.59
  149.0153 C9H6Cl+ 1 149.0153 0.01
  150.0108 C8H5ClN+ 1 150.0105 1.88
  158.0597 C10H8NO+ 1 158.06 -2.1
  159.0553 C9H7N2O+ 1 159.0553 0.16
  186.0659 C10H8N3O+ 1 186.0662 -1.34
  193.029 C10H8ClNO+ 1 193.0289 0.58
  222.0428 C10H9ClN3O+ 1 222.0429 -0.18
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.0152 730412 17
  51.023 2236147.8 52
  53.0386 7070541 164
  55.0291 4308817.5 100
  63.9948 2111131 49
  65.0386 30378100 707
  66.0213 1255445.1 29
  67.0291 808787.9 18
  73.9792 824430.8 19
  75.9948 1732710.6 40
  77.0385 5809752.5 135
  81.0336 543092.6 12
  83.024 1282827.4 29
  87.9949 4704112.5 109
  92.0495 42893868 999
  93.0573 4532609.5 105
  94.0651 8873524 206
  95.0492 23787754 554
  100.9901 6908985.5 160
  101.974 1194912.5 27
  103.0541 605422.6 14
  104.0495 30299806 705
  105.0448 6754764.5 157
  116.9977 776406.4 18
  119.0606 1069613.5 24
  128.985 8987772 209
  130.0652 2704265.5 62
  131.0604 1057474.6 24
  132.0444 1451911.5 33
  142.0526 584324.2 13
  146.0117 9641168 224
  149.0153 1020799.1 23
  150.0108 1899285 44
  158.0597 657516.5 15
  159.0553 682849.2 15
  186.0659 630181.4 14
  193.029 2632227.8 61
  222.0428 7076536 164
//
