ACCESSION: MSBNK-UFZ-WANA0148237762PH
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0f96-9810000000-ac9eb78ba8eb06de40ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9946 C4O+ 2 63.9944 3.13
  65.0383 C5H5+ 1 65.0386 -4.67
  66.021 C3H2N2+ 1 66.0212 -3.53
  67.0288 C3H3N2+ 1 67.0291 -3.98
  73.9791 C2HClN+ 1 73.9792 -1.83
  75.9946 C2H3ClN+ 2 75.9949 -2.83
  77.0384 C6H5+ 1 77.0386 -2.79
  83.0238 C3H3N2O+ 1 83.024 -2.23
  87.9947 C3H3ClN+ 2 87.9949 -1.92
  92.0493 C6H6N+ 1 92.0495 -1.79
  93.0571 C6H7N+ 1 93.0573 -2.35
  94.0649 C6H8N+ 1 94.0651 -2.09
  95.0489 C6H7O+ 1 95.0491 -2.01
  100.9899 C3H2ClN2+ 1 100.9901 -1.91
  101.974 C3HClNO+ 1 101.9741 -1.54
  102.0466 C8H6+ 1 102.0464 1.5
  103.0541 C8H7+ 1 103.0542 -1.26
  104.0493 C7H6N+ 1 104.0495 -1.88
  105.0445 C6H5N2+ 1 105.0447 -2.57
  106.0648 C7H8N+ 1 106.0651 -3.36
  115.054 C9H7+ 1 115.0542 -1.93
  116.0492 C8H6N+ 1 116.0495 -2.67
  116.9974 C4H4ClNO+ 1 116.9976 -1.47
  117.0569 C8H7N+ 1 117.0573 -3.17
  119.0006 C3H4ClN2O+ 1 119.0007 -0.86
  119.0601 C7H7N2+ 1 119.0604 -2.08
  120.0442 C7H6NO+ 1 120.0444 -1.76
  125.0152 C7H6Cl+ 1 125.0153 -0.71
  128.9848 C4H2ClN2O+ 1 128.985 -1.81
  130.0648 C9H8N+ 1 130.0651 -2.29
  131.0601 C8H7N2+ 1 131.0604 -1.9
  132.0441 C8H6NO+ 1 132.0444 -2.3
  132.0679 C8H8N2+ 1 132.0682 -2.34
  133.0519 C8H7NO+ 1 133.0522 -2.74
  140.0258 C10H4O+ 2 140.0257 0.84
  140.0492 C10H6N+ 1 140.0495 -2.15
  141.0569 C10H7N+ 1 141.0573 -2.57
  142.0524 C9H6N2+ 1 142.0525 -1.14
  143.0606 C9H7N2+ 1 143.0604 1.31
  146.0113 C4H5ClN3O+ 1 146.0116 -1.73
  149.015 C9H6Cl+ 1 149.0153 -1.83
  150.0102 C8H5ClN+ 1 150.0105 -1.8
  158.06 C10H8NO+ 1 158.06 -0.31
  158.0712 C9H8N3+ 1 158.0713 -0.43
  159.0552 C9H7N2O+ 1 159.0553 -0.78
  159.0785 C9H9N3+ 1 159.0791 -3.69
  160.0629 C9H8N2O+ 1 160.0631 -1.63
  166.0051 C8H5ClNO+ 1 166.0054 -1.81
  169.0397 C10H5N2O+ 2 169.0396 0.11
  176.0261 C10H7ClN+ 1 176.0262 -0.17
  177.021 C9H6ClN2+ 1 177.0214 -2.31
  178.0047 C9H5ClNO+ 1 178.0054 -3.98
  186.0659 C10H8N3O+ 1 186.0662 -1.56
  193.0285 C10H8ClNO+ 1 193.0289 -1.79
  195.0318 C9H8ClN2O+ 1 195.032 -0.81
  205.0156 C10H6ClN2O+ 1 205.0163 -3.38
  222.0425 C10H9ClN3O+ 1 222.0429 -1.69
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  63.9946 17840.3 24
  65.0383 169860.6 233
  66.021 3839.3 5
  67.0288 7120 9
  73.9791 3923.7 5
  75.9946 19393.3 26
  77.0384 318076.8 436
  83.0238 20478.8 28
  87.9947 72099.2 99
  92.0493 727429.4 999
  93.0571 64673.5 88
  94.0649 158434.5 217
  95.0489 66617.9 91
  100.9899 85957.2 118
  101.974 15311.4 21
  102.0466 1785.5 2
  103.0541 5880.6 8
  104.0493 555292.1 762
  105.0445 170834.9 234
  106.0648 2102 2
  115.054 5063.4 6
  116.0492 6334.7 8
  116.9974 14440.2 19
  117.0569 4028.5 5
  119.0006 5309.3 7
  119.0601 17948.8 24
  120.0442 7047.8 9
  125.0152 5205.5 7
  128.9848 174415.1 239
  130.0648 39539 54
  131.0601 20168.2 27
  132.0441 18106.3 24
  132.0679 6928.7 9
  133.0519 1914.1 2
  140.0258 5327.8 7
  140.0492 6135 8
  141.0569 8664.5 11
  142.0524 7633.2 10
  143.0606 2950.9 4
  146.0113 163168 224
  149.015 24549.4 33
  150.0102 35095.9 48
  158.06 8692.2 11
  158.0712 4060.8 5
  159.0552 15377.3 21
  159.0785 5040.1 6
  160.0629 5339.6 7
  166.0051 2596.1 3
  169.0397 3819.4 5
  176.0261 7314.3 10
  177.021 7218.7 9
  178.0047 5156.6 7
  186.0659 20082.1 27
  193.0285 56069.7 77
  195.0318 6541 8
  205.0156 6886.7 9
  222.0425 237794.8 326
//