ACCESSION: MSBNK-LCSB-LU028153
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 281
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3278
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3275
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chloridazon
CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈ClN₃O
CH$EXACT_MASS: 221.0356
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.150 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 118.0299
MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9116909.496094
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 2.99.2

PK$SPLASH: splash10-00di-9520000000-06b37dccde924cbc5fc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.9725 CClN- 1 60.9725 0
  64.0067 C3N2- 1 64.0067 0.71
  65.0145 C3HN2- 1 65.0145 -0.24
  65.9985 C3NO- 2 65.9985 -0.03
  73.9803 C2HClN- 1 73.9803 0.19
  74.9643 C2ClO- 1 74.9643 0.02
  92.0506 C6H6N- 1 92.0506 -0.09
  100.9674 C3ClNO- 1 100.9674 0.01
  100.9912 C3H2ClN2- 1 100.9912 0.02
  101.9752 C3HClNO- 1 101.9752 -0.07
  117.0458 C7H5N2- 1 117.0458 0.05
  118.03 C7H4NO- 2 118.0298 1.23
  126.9705 C4ClN2O- 1 126.9705 0.03
  133.0406 C7H5N2O- 1 133.0407 -1.02
  141.0458 C9H5N2- 1 141.0458 0.01
  144.0566 C8H6N3- 1 144.0567 -0.55
  150.0116 C8H5ClN- 2 150.0116 -0.22
  156.0564 C9H6N3- 1 156.0567 -1.78
  157.0408 C9H5N2O- 1 157.0407 0.23
  177.0226 C9H6ClN2- 1 177.0225 0.5
  184.0516 C10H6N3O- 1 184.0516 -0.04
  220.0283 C10H7ClN3O- 1 220.0283 -0.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  60.9725 8845.8 10
  64.0067 6652.1 8
  65.0145 212527 256
  65.9985 130235.5 157
  73.9803 406724.1 491
  74.9643 826862.9 999
  92.0506 16799.6 20
  100.9674 133220.8 160
  100.9912 89737 108
  101.9752 15737.7 19
  117.0458 242448.1 292
  118.03 19147 23
  126.9705 17928.8 21
  133.0406 4930.2 5
  141.0458 23707.7 28
  144.0566 63975 77
  150.0116 232391.6 280
  156.0564 2687.6 3
  157.0408 2681 3
  177.0226 2025.5 2
  184.0516 44549.1 53
  220.0283 382715.8 462
//