ACCESSION: MSBNK-LCSB-LU028154
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 60; 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 3286
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3284
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8896700.900391
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$SPLASH: splash10-00di-9200000000-6dacf5cf7ac2be8688ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.04
  60.9725 CClN- 1 60.9725 0.38
  64.0067 C3N2- 1 64.0067 -0.48
  65.0145 C3HN2- 1 65.0145 0.11
  65.9985 C3NO- 2 65.9985 0.08
  73.9803 C2HClN- 1 73.9803 0.5
  74.9643 C2ClO- 1 74.9643 0.22
  90.0349 C6H4N- 1 90.0349 -0.36
  92.0505 C6H6N- 1 92.0506 -0.5
  100.9674 C3ClNO- 1 100.9674 0.16
  100.9912 C3H2ClN2- 1 100.9912 -0.43
  101.9752 C3HClNO- 1 101.9752 0
  113.0397 C9H5- 1 113.0397 0.47
  117.0458 C7H5N2- 1 117.0458 0.12
  118.0297 C7H4NO- 2 118.0298 -0.84
  126.9707 C4ClN2O- 1 126.9705 1.71
  133.0412 C7H5N2O- 1 133.0407 3.11
  141.0459 C9H5N2- 1 141.0458 0.33
  144.0566 C8H6N3- 1 144.0567 -0.87
  150.0116 C8H5ClN- 2 150.0116 -0.12
  184.0515 C10H6N3O- 1 184.0516 -0.7
  220.0283 C10H7ClN3O- 1 220.0283 -0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0036 4420.8 3
  60.9725 3318.6 2
  64.0067 10599 8
  65.0145 199541.6 169
  65.9985 185493.7 157
  73.9803 334637.4 283
  74.9643 1179361 999
  90.0349 3701.2 3
  92.0505 28131.3 23
  100.9674 43344.1 36
  100.9912 20167.8 17
  101.9752 13939.9 11
  113.0397 2821.3 2
  117.0458 261525.5 221
  118.0297 15694 13
  126.9707 7793.4 6
  133.0412 4946.9 4
  141.0459 10903.6 9
  144.0566 17561.8 14
  150.0116 141517.3 119
  184.0515 11482.6 9
  220.0283 26304.3 22
//