ACCESSION: MSBNK-Eawag-EQ00008807
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0gb9-9100000000-b7960808c790d202b43b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.87
  51.023 C4H3+ 1 51.0229 0.82
  52.0182 C3H2N+ 1 52.0182 0.46
  53.0261 C3H3N+ 1 53.026 1.59
  53.0386 C4H5+ 1 53.0386 0.46
  54.0339 C3H4N+ 1 54.0338 0.58
  55.0179 C3H3O+ 1 55.0178 1.03
  55.0291 C2H3N2+ 1 55.0291 0.28
  62.9633 CClO+ 1 62.9632 1.63
  63.9948 CH3ClN+ 1 63.9949 -0.06
  65.0386 C5H5+ 1 65.0386 0.34
  66.0213 C3H2N2+ 1 66.0212 0.15
  66.0464 C5H6+ 1 66.0464 0.65
  67.0291 C3H3N2+ 1 67.0291 0.45
  73.9792 C2HClN+ 1 73.9792 -0.08
  74.9869 C2H2ClN+ 1 74.987 -1.28
  75.9948 C2H3ClN+ 1 75.9949 -0.91
  77.0386 C6H5+ 1 77.0386 -0.1
  81.0336 C5H5O+ 1 81.0335 0.96
  87.9949 C3H3ClN+ 1 87.9949 0.49
  89.0384 C7H5+ 1 89.0386 -1.56
  92.0495 C6H6N+ 1 92.0495 -0.05
  93.0573 C6H7N+ 1 93.0573 0.32
  94.0653 C6H8N+ 1 94.0651 1.74
  95.0492 C6H7O+ 1 95.0491 0.31
  100.9902 C3H2ClN2+ 1 100.9901 0.58
  101.9741 C3HClNO+ 1 101.9741 0.16
  103.0542 C8H7+ 1 103.0542 -0.48
  104.0495 C7H6N+ 1 104.0495 0.41
  105.0448 C6H5N2+ 1 105.0447 0.85
  114.0337 C8H4N+ 1 114.0338 -0.9
  116.9977 C4H4ClNO+ 1 116.9976 1.14
  122.9995 C7H4Cl+ 1 122.9996 -0.65
  128.9852 C4H2ClN2O+ 1 128.985 1.6
  130.0652 C9H8N+ 1 130.0651 0.76
  131.0605 C8H7N2+ 1 131.0604 0.91
  146.0118 C4H5ClN3O+ 1 146.0116 1.64
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  50.0151 5052610 107
  51.023 16573670 353
  52.0182 1948147.5 41
  53.0261 557781.4 11
  53.0386 8183536.5 174
  54.0339 795098.4 16
  55.0179 497570.8 10
  55.0291 4182917 89
  62.9633 585585.3 12
  63.9948 2492129.5 53
  65.0386 46901300 999
  66.0213 10165112 216
  66.0464 1566255.8 33
  67.0291 564475.2 12
  73.9792 2927791.5 62
  74.9869 903978.8 19
  75.9948 1299380.9 27
  77.0386 9508852 202
  81.0336 694454.5 14
  87.9949 8858999 188
  89.0384 762827.4 16
  92.0495 7116935 151
  93.0573 5057838.5 107
  94.0653 1272262.9 27
  95.0492 26099216 555
  100.9902 5221275 111
  101.9741 556035.6 11
  103.0542 1452610.1 30
  104.0495 2787640.5 59
  105.0448 7383380 157
  114.0337 508817.5 10
  116.9977 1370762.5 29
  122.9995 1340559.4 28
  128.9852 524620.1 11
  130.0652 1343732.5 28
  131.0605 561558.2 11
  146.0118 1871241.1 39
//
