ACCESSION: MSBNK-LCSB-LU059053
RECORD_TITLE: Diclosulam; 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 590
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4074
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4072
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diclosulam
CH$NAME: N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀Cl₂FN₅O₃S
CH$EXACT_MASS: 404.9865
CH$SMILES: CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(Cl)C=CC=C1Cl
CH$IUPAC: InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3
CH$LINK: CAS 145701-21-9
CH$LINK: CHEBI 81984
CH$LINK: KEGG C18821
CH$LINK: PUBCHEM CID:3081304
CH$LINK: INCHIKEY QNXAVFXEJCPCJO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2338933

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 15.732 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 403.9794
MS$FOCUSED_ION: PRECURSOR_M/Z 403.9793
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5652004.101563
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$SPLASH: splash10-0udi-1900000000-125587eefb66d03b09cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.57
  65.0145 C3HN2- 1 65.0145 -0.03
  65.9985 C3NO- 2 65.9985 -0.99
  66.0098 C2N3- 1 66.0098 1.16
  69.0458 C3H5N2- 1 69.0458 -0.33
  85.0208 C3H2FN2- 2 85.0207 0.26
  90.0098 C4N3- 4 90.0098 0.18
  93.0458 C5H5N2- 3 93.0458 -0.25
  110.016 C4HFN3- 5 110.016 -0.07
  132.0076 C5N4O- 4 132.0078 -1.3
  133.0156 C5HN4O- 5 133.0156 0.35
  153.0218 C5H2FN4O- 10 153.0218 0.02
  181.0532 C7H6FN4O- 6 181.0531 0.22
  276.0093 C11H4ClFN5O- 12 276.0094 -0.35
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  64.0067 9421.7 2
  65.0145 286756.6 70
  65.9985 4673.2 1
  66.0098 8616.5 2
  69.0458 4419.6 1
  85.0208 4671.4 1
  90.0098 541996.1 132
  93.0458 14363.4 3
  110.016 318104.7 78
  132.0076 11896 2
  133.0156 274814.8 67
  153.0218 4071216.8 999
  181.0532 923367.7 226
  276.0093 7960.5 1
//