ACCESSION: MSBNK-UFZ-WANA0148213166PH
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0fdo-7940000000-79ce6a6f0a7af1fa7149
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9946 C4O+ 2 63.9944 4.02
  65.0383 C5H5+ 1 65.0386 -4.2
  67.0288 C3H3N2+ 1 67.0291 -4.32
  75.9947 C2H3ClN+ 2 75.9949 -2.63
  77.0384 C6H5+ 1 77.0386 -2.49
  83.0238 C3H3N2O+ 1 83.024 -1.86
  87.9947 C3H3ClN+ 2 87.9949 -1.66
  92.0493 C6H6N+ 1 92.0495 -1.37
  93.0571 C6H7N+ 1 93.0573 -2.02
  94.065 C6H8N+ 1 94.0651 -1.77
  95.049 C6H7O+ 1 95.0491 -1.77
  100.99 C3H2ClN2+ 1 100.9901 -1.38
  101.974 C3HClNO+ 1 101.9741 -1.02
  103.054 C8H7+ 1 103.0542 -1.93
  104.0493 C7H6N+ 1 104.0495 -1.52
  105.0445 C6H5N2+ 1 105.0447 -2.2
  106.0647 C7H8N+ 1 106.0651 -3.8
  116.049 C8H6N+ 1 116.0495 -3.72
  116.9975 C4H4ClNO+ 1 116.9976 -1.02
  117.0569 C8H7N+ 1 117.0573 -3.37
  119.0004 C3H4ClN2O+ 1 119.0007 -1.95
  119.0602 C7H7N2+ 1 119.0604 -1.18
  120.0442 C7H6NO+ 1 120.0444 -1.69
  125.015 C7H6Cl+ 1 125.0153 -2.29
  128.9848 C4H2ClN2O+ 1 128.985 -1.46
  130.0649 C9H8N+ 1 130.0651 -1.94
  131.0602 C8H7N2+ 1 131.0604 -1.43
  132.0442 C8H6NO+ 1 132.0444 -1.49
  132.068 C8H8N2+ 1 132.0682 -1.19
  141.0446 C9H5N2+ 1 141.0447 -1.14
  141.058 C10H7N+ 1 141.0573 4.68
  142.0525 C9H6N2+ 1 142.0525 -0.18
  143.0605 C9H7N2+ 1 143.0604 1.1
  146.0114 C4H5ClN3O+ 1 146.0116 -1.42
  149.0151 C9H6Cl+ 1 149.0153 -1.11
  150.0103 C8H5ClN+ 1 150.0105 -1.09
  158.0602 C10H8NO+ 1 158.06 0.75
  158.0712 C9H8N3+ 1 158.0713 -0.33
  159.0551 C9H7N2O+ 1 159.0553 -0.97
  159.0678 C10H9NO+ 1 159.0679 -0.12
  159.0788 C9H9N3+ 1 159.0791 -2.06
  160.0629 C9H8N2O+ 1 160.0631 -1.15
  169.0399 C10H5N2O+ 2 169.0396 1.37
  176.0262 C10H7ClN+ 1 176.0262 0.26
  177.0212 C9H6ClN2+ 1 177.0214 -1.36
  178.0054 C9H5ClNO+ 1 178.0054 -0.21
  179.0365 C9H8ClN2+ 1 179.0371 -3.31
  186.0659 C10H8N3O+ 1 186.0662 -1.64
  187.074 C10H9N3O+ 1 187.074 0
  193.0286 C10H8ClNO+ 1 193.0289 -1.56
  195.0319 C9H8ClN2O+ 1 195.032 -0.1
  205.0159 C10H6ClN2O+ 1 205.0163 -1.89
  222.0426 C10H9ClN3O+ 1 222.0429 -1.42
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  63.9946 16960.8 21
  65.0383 83504.9 108
  67.0288 8584.7 11
  75.9947 15545.1 20
  77.0384 236878.6 306
  83.0238 29047.7 37
  87.9947 49903.7 64
  92.0493 744121.6 963
  93.0571 45671.8 59
  94.065 187174.2 242
  95.049 49724.9 64
  100.99 53015.3 68
  101.974 14821.8 19
  103.054 5759.9 7
  104.0493 771912.2 999
  105.0445 104805.1 135
  106.0647 2185.8 2
  116.049 5782.2 7
  116.9975 9986.5 12
  117.0569 3158.2 4
  119.0004 8629 11
  119.0602 18578.3 24
  120.0442 9757 12
  125.015 3078 3
  128.9848 206378.2 267
  130.0649 29146.9 37
  131.0602 20137.6 26
  132.0442 19532.1 25
  132.068 4156 5
  141.0446 3255.2 4
  141.058 2561.9 3
  142.0525 8529.4 11
  143.0605 4943.9 6
  146.0114 163642.2 211
  149.0151 22901.9 29
  150.0103 22615.6 29
  158.0602 8226.3 10
  158.0712 6442.9 8
  159.0551 27010.5 34
  159.0678 2436.8 3
  159.0788 4168.2 5
  160.0629 5362 6
  169.0399 3892.6 5
  176.0262 6420.6 8
  177.0212 12724.7 16
  178.0054 9032.9 11
  179.0365 2455.3 3
  186.0659 36702.9 47
  187.074 3922.2 5
  193.0286 79250 102
  195.0319 8881.9 11
  205.0159 17868.5 23
  222.0426 767888.8 993
//