ACCESSION: MSBNK-UFZ-WANA014813D9F1PH
RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-1290000000-f352739b500de5eb8382
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.98
  77.0384 C6H5+ 1 77.0386 -2.26
  83.0238 C3H3N2O+ 1 83.024 -1.99
  87.9948 C3H3ClN+ 1 87.9949 -0.36
  92.0494 C6H6N+ 1 92.0495 -1.36
  93.0571 C6H7N+ 1 93.0573 -1.92
  94.065 C6H8N+ 1 94.0651 -1.51
  95.049 C6H7O+ 1 95.0491 -1.61
  100.9901 C3H2ClN2+ 1 100.9901 -0.2
  104.0493 C7H6N+ 1 104.0495 -1.51
  105.0446 C6H5N2+ 1 105.0447 -1.46
  119.0007 C3H4ClN2O+ 1 119.0007 0.55
  119.0603 C7H7N2+ 1 119.0604 -0.67
  120.0443 C7H6NO+ 2 120.0444 -0.36
  128.9848 C4H2ClN2O+ 1 128.985 -1.47
  130.0651 C9H8N+ 1 130.0651 0.04
  131.0606 C8H7N2+ 1 131.0604 1.7
  132.0442 C8H6NO+ 2 132.0444 -1.27
  146.0114 C4H5ClN3O+ 1 146.0116 -1.33
  149.0151 C9H6Cl+ 1 149.0153 -1.33
  150.0106 C8H5ClN+ 1 150.0105 0.72
  159.0551 C9H7N2O+ 1 159.0553 -1.08
  177.0217 C9H6ClN2+ 1 177.0214 1.7
  186.0659 C10H8N3O+ 1 186.0662 -1.31
  193.0287 C10H8ClNO+ 1 193.0289 -1.11
  195.0313 C9H8ClN2O+ 1 195.032 -3.4
  205.0161 C10H6ClN2O+ 1 205.0163 -0.9
  222.0426 C10H9ClN3O+ 1 222.0429 -1.4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0383 6566.3 2
  77.0384 42210.9 15
  83.0238 8712.3 3
  87.9948 5782.5 2
  92.0494 188181.1 70
  93.0571 3963.6 1
  94.065 83509 31
  95.049 6364.7 2
  100.9901 5044.2 1
  104.0493 405242.9 150
  105.0446 12765.6 4
  119.0007 3761 1
  119.0603 7990.9 2
  120.0443 3262.4 1
  128.9848 67739.9 25
  130.0651 4429.3 1
  131.0606 3744.1 1
  132.0442 5184 1
  146.0114 39637.2 14
  149.0151 5364.8 1
  150.0106 4421.1 1
  159.0551 13525.5 5
  177.0217 3034.2 1
  186.0659 41260.4 15
  193.0287 27599.5 10
  195.0313 7133.1 2
  205.0161 14536.3 5
  222.0426 2683906.8 999
//