ACCESSION: MSBNK-UFZ-WANA014825AF82PH
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 6.338 min

MS$FOCUSED_ION: BASE_PEAK 222.0432
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10095282
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$SPLASH: splash10-0f96-9700000000-d4c460eadf5e59a4cb4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9946 C4O+ 2 63.9944 3.19
  65.0383 C5H5+ 1 65.0386 -4.2
  66.0209 C3H2N2+ 1 66.0212 -4.57
  67.0288 C3H3N2+ 1 67.0291 -4.21
  73.979 C2HClN+ 1 73.9792 -2.97
  75.9947 C2H3ClN+ 2 75.9949 -2.42
  77.0384 C6H5+ 1 77.0386 -2.49
  83.0238 C3H3N2O+ 1 83.024 -2.59
  87.9947 C3H3ClN+ 2 87.9949 -1.49
  92.0493 C6H6N+ 1 92.0495 -1.45
  93.0571 C6H7N+ 1 93.0573 -1.94
  94.065 C6H8N+ 1 94.0651 -1.68
  95.049 C6H7O+ 1 95.0491 -1.77
  100.9899 C3H2ClN2+ 1 100.9901 -1.61
  101.974 C3HClNO+ 1 101.9741 -1.32
  102.0464 C8H6+ 1 102.0464 -0.15
  103.0542 C8H7+ 1 103.0542 -0.67
  104.0493 C7H6N+ 1 104.0495 -1.44
  105.0445 C6H5N2+ 1 105.0447 -1.99
  115.054 C9H7+ 1 115.0542 -2.26
  116.0494 C8H6N+ 1 116.0495 -0.9
  116.9974 C4H4ClNO+ 1 116.9976 -1.6
  117.0572 C8H7N+ 1 117.0573 -1.09
  119.0004 C3H4ClN2O+ 1 119.0007 -2.46
  119.0602 C7H7N2+ 1 119.0604 -1.37
  120.0442 C7H6NO+ 1 120.0444 -1.25
  125.0152 C7H6Cl+ 1 125.0153 -0.28
  128.9848 C4H2ClN2O+ 1 128.985 -1.46
  130.0649 C9H8N+ 1 130.0651 -1.59
  131.0602 C8H7N2+ 1 131.0604 -1.43
  132.0442 C8H6NO+ 2 132.0444 -1.14
  132.0678 C8H8N2+ 1 132.0682 -2.69
  133.0519 C8H7NO+ 1 133.0522 -2.28
  140.0258 C10H4O+ 2 140.0257 1.06
  140.0493 C10H6N+ 1 140.0495 -1.38
  141.0443 C9H5N2+ 1 141.0447 -3.2
  141.057 C10H7N+ 1 141.0573 -2.14
  142.0524 C9H6N2+ 1 142.0525 -1.36
  143.0604 C9H7N2+ 1 143.0604 -0.07
  146.0113 C4H5ClN3O+ 1 146.0116 -1.52
  149.0151 C9H6Cl+ 1 149.0153 -1.21
  150.0103 C8H5ClN+ 1 150.0105 -1.39
  158.0599 C10H8NO+ 1 158.06 -1.09
  158.0711 C9H8N3+ 1 158.0713 -0.81
  159.055 C9H7N2O+ 1 159.0553 -2.12
  159.0785 C9H9N3+ 1 159.0791 -4.07
  160.0632 C9H8N2O+ 1 160.0631 0.47
  169.0391 C10H5N2O+ 1 169.0396 -2.96
  176.0261 C10H7ClN+ 1 176.0262 -0.17
  177.021 C9H6ClN2+ 1 177.0214 -2.14
  186.0656 C10H8N3O+ 1 186.0662 -3.04
  193.0285 C10H8ClNO+ 1 193.0289 -1.79
  195.0316 C9H8ClN2O+ 1 195.032 -1.9
  205.0163 C10H6ClN2O+ 1 205.0163 -0.11
  222.0425 C10H9ClN3O+ 1 222.0429 -1.55
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  63.9946 15734.5 30
  65.0383 222723.5 433
  66.0209 7654.6 14
  67.0288 5202.7 10
  73.979 7469.7 14
  75.9947 18779.3 36
  77.0384 326566.5 636
  83.0238 13025.8 25
  87.9947 77342.6 150
  92.0493 512738.2 999
  93.0571 64526.7 125
  94.065 100472.7 195
  95.049 71280.3 138
  100.9899 104398.5 203
  101.974 15552.3 30
  102.0464 3966.4 7
  103.0542 6427 12
  104.0493 292399.8 569
  105.0445 183915.2 358
  115.054 4142.3 8
  116.0494 3865.1 7
  116.9974 16439.5 32
  117.0572 3978.4 7
  119.0004 2438.4 4
  119.0602 12099.7 23
  120.0442 3838.4 7
  125.0152 3471.4 6
  128.9848 108520.7 211
  130.0649 38199.5 74
  131.0602 14546.8 28
  132.0442 16742.8 32
  132.0678 5949 11
  133.0519 2192.9 4
  140.0258 5058.9 9
  140.0493 6116.2 11
  141.0443 2415.2 4
  141.057 11887.4 23
  142.0524 7025.5 13
  143.0604 1991.3 3
  146.0113 137097 267
  149.0151 20735.4 40
  150.0103 28665.8 55
  158.0599 6108.8 11
  158.0711 2778.4 5
  159.055 9375.1 18
  159.0785 2930.2 5
  160.0632 2865.9 5
  169.0391 2711 5
  176.0261 4663.6 9
  177.021 3794.4 7
  186.0656 5989 11
  193.0285 24270.8 47
  195.0316 1787.8 3
  205.0163 2864 5
  222.0425 54571.2 106
//