ACCESSION: MSBNK-UFZ-WANA0148155BE0PH
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈ClN₃O
CH$EXACT_MASS: 221.035589556
CH$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$LINK: CHEMSPIDER 14790
CH$LINK: COMPTOX DTXSID3034872

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.322 min

MS$FOCUSED_ION: BASE_PEAK 222.0433
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9522603
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 3.11.2

PK$SPLASH: splash10-00di-4790000000-6cabc22450edfa18e1b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.98
  77.0384 C6H5+ 1 77.0386 -2.16
  83.0239 C3H3N2O+ 1 83.024 -1.62
  87.9948 C3H3ClN+ 2 87.9949 -1.14
  92.0494 C6H6N+ 1 92.0495 -1.11
  93.0572 C6H7N+ 1 93.0573 -1.43
  94.065 C6H8N+ 1 94.0651 -1.27
  95.049 C6H7O+ 1 95.0491 -1.05
  100.99 C3H2ClN2+ 1 100.9901 -1.26
  101.9739 C3HClNO+ 1 101.9741 -1.73
  103.0057 C3H4ClN2+ 2 103.0058 -0.45
  104.0493 C7H6N+ 1 104.0495 -1.29
  105.0445 C6H5N2+ 1 105.0447 -2.11
  116.0491 C8H6N+ 1 116.0495 -3.54
  119.0004 C3H4ClN2O+ 1 119.0007 -2.01
  119.0602 C7H7N2+ 1 119.0604 -1.5
  120.0441 C7H6NO+ 1 120.0444 -2.14
  128.9848 C4H2ClN2O+ 1 128.985 -1.36
  130.0649 C9H8N+ 1 130.0651 -1.6
  131.0602 C8H7N2+ 1 131.0604 -1.33
  132.0442 C8H6NO+ 1 132.0444 -1.39
  142.0524 C9H6N2+ 1 142.0525 -0.74
  143.0602 C9H7N2+ 1 143.0604 -1.27
  146.0114 C4H5ClN3O+ 1 146.0116 -1.22
  149.015 C9H6Cl+ 1 149.0153 -1.74
  150.0103 C8H5ClN+ 1 150.0105 -1.52
  158.071 C9H8N3+ 1 158.0713 -1.6
  159.0551 C9H7N2O+ 1 159.0553 -0.89
  159.079 C9H9N3+ 1 159.0791 -0.64
  160.0629 C9H8N2O+ 1 160.0631 -1.56
  166.0052 C8H5ClNO+ 1 166.0054 -1.05
  169.0396 C7H8ClN3+ 2 169.0401 -3.39
  177.0209 C9H6ClN2+ 1 177.0214 -2.7
  186.066 C10H8N3O+ 1 186.0662 -1.23
  187.0738 C10H9N3O+ 1 187.074 -0.88
  193.0286 C10H8ClNO+ 1 193.0289 -1.27
  195.0317 C9H8ClN2O+ 1 195.032 -1.61
  204.032 C10H7ClN3+ 1 204.0323 -1.62
  205.0161 C10H6ClN2O+ 1 205.0163 -1.05
  222.0426 C10H9ClN3O+ 1 222.0429 -1.2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  65.0383 24601.1 18
  77.0384 97796.1 73
  83.0239 16129.9 12
  87.9948 16053.8 12
  92.0494 390511.2 293
  93.0572 15973.5 12
  94.065 132735.2 99
  95.049 19094.8 14
  100.99 15412.8 11
  101.9739 6296.4 4
  103.0057 2295.9 1
  104.0493 568371.9 427
  105.0445 39734.8 29
  116.0491 1565.4 1
  119.0004 7646.9 5
  119.0602 14500.2 10
  120.0441 5799.2 4
  128.9848 128343.2 96
  130.0649 12611.7 9
  131.0602 9223.4 6
  132.0442 10238 7
  142.0524 3576 2
  143.0602 2547.9 1
  146.0114 89302.8 67
  149.015 13502.5 10
  150.0103 9183.8 6
  158.071 4136.1 3
  159.0551 16874.1 12
  159.079 4969.2 3
  160.0629 2559.4 1
  166.0052 1921 1
  169.0396 1700.1 1
  177.0209 8015.9 6
  186.066 39066.7 29
  187.0738 2527.2 1
  193.0286 54176.7 40
  195.0317 9454.5 7
  204.032 3965.8 2
  205.0161 15505.7 11
  222.0426 1328566.8 999
//