ACCESSION: MSBNK-Eawag-EQ00008804
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0fdo-9840000000-ca0f7f499160841b88c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.04
  53.0386 C4H5+ 1 53.0386 0.39
  55.0291 C2H3N2+ 1 55.0291 0.21
  63.9948 CH3ClN+ 1 63.9949 -0.3
  65.0386 C5H5+ 1 65.0386 0.34
  67.029 C3H3N2+ 1 67.0291 -0.92
  75.9949 C2H3ClN+ 1 75.9949 0
  77.0385 C6H5+ 1 77.0386 -1.39
  83.0239 C3H3N2O+ 1 83.024 -0.58
  87.9948 C3H3ClN+ 2 87.9949 -0.9
  92.0495 C6H6N+ 1 92.0495 0.12
  93.0573 C6H7N+ 1 93.0573 0.08
  94.0651 C6H8N+ 1 94.0651 0.2
  95.0492 C6H7O+ 1 95.0491 0.23
  100.9901 C3H2ClN2+ 1 100.9901 0.28
  101.9739 C3HClNO+ 1 101.9741 -2.16
  104.0495 C7H6N+ 1 104.0495 0.04
  105.0448 C6H5N2+ 1 105.0447 0.77
  119.0604 C7H7N2+ 1 119.0604 0.01
  128.985 C4H2ClN2O+ 1 128.985 -0.18
  130.0652 C9H8N+ 1 130.0651 0.64
  132.0444 C8H6NO+ 2 132.0444 -0.19
  142.0525 C9H6N2+ 1 142.0525 -0.58
  146.0116 C4H5ClN3O+ 1 146.0116 0.07
  149.0152 C9H6Cl+ 1 149.0153 -0.51
  150.011 C8H5ClN+ 1 150.0105 3.3
  158.0601 C10H8NO+ 1 158.06 0.41
  159.0554 C9H7N2O+ 1 159.0553 0.93
  186.0663 C10H8N3O+ 1 186.0662 0.38
  193.0291 C10H8ClNO+ 1 193.0289 0.82
  222.0429 C10H9ClN3O+ 1 222.0429 -0.04
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.023 796360.8 14
  53.0386 4238882 75
  55.0291 3290430.5 58
  63.9948 1482968.5 26
  65.0386 11313423 200
  67.029 638268.4 11
  75.9949 1565288.1 27
  77.0385 3458942.5 61
  83.0239 2205440.5 39
  87.9948 2461343 43
  92.0495 48871688 865
  93.0573 2634429.2 46
  94.0651 13266365 234
  95.0492 15596778 276
  100.9901 3711339.5 65
  101.9739 931720.7 16
  104.0495 56432992 999
  105.0448 3821747.2 67
  119.0604 1300587.8 23
  128.985 12690192 224
  130.0652 1521055.5 26
  132.0444 1294922 22
  142.0525 802137.2 14
  146.0116 8768016 155
  149.0152 1078251.2 19
  150.011 1014032.9 17
  158.0601 582455 10
  159.0554 1528499.1 27
  186.0663 1964953.4 34
  193.0291 5351322.5 94
  222.0429 53084572 939
//
