ACCESSION: MSBNK-LCSB-LU059003
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 8254
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8252
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 POSITIVE
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 15.765 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 405.9938
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4461107.6875
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$SPLASH: splash10-03di-0900000000-2c7d77350417355a9003
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.9947 C4H3ClN+ 4 99.9949 -1.08
  101.0026 C4H4ClN+ 5 101.0027 -0.51
  108.9607 C3H3Cl2+ 3 108.9606 1.08
  135.9715 C4H4Cl2N+ 7 135.9715 -0.45
  146.94 C5HCl2O+ 5 146.9399 0.85
  155.0363 C5H4FN4O+ 10 155.0364 -0.38
  159.9716 C6H4Cl2N+ 11 159.9715 0.61
  160.9793 C6H5Cl2N+ 13 160.9794 -0.42
  171.9718 C7H4Cl2N+ 12 171.9715 1.56
  175.9664 C6H4Cl2NO+ 11 175.9664 -0.01
  176.9743 C6H5Cl2NO+ 13 176.9743 0.01
  223.9334 C6H4Cl2NO2S+ 8 223.9334 -0.27
  231.0307 C7H7ClFN5O+ 14 231.0318 -4.68
  265.9998 C13HFN3O3+ 17 265.9996 0.5
  279.0314 C11H7ClFN5O+ 8 279.0318 -1.44
  314.0009 C11H7Cl2FN5O+ 7 314.0006 0.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  99.9947 8689.8 1
  101.0026 6765.6 1
  108.9607 11911.8 1
  135.9715 11876.9 1
  146.94 17718.4 2
  155.0363 11924.3 1
  159.9716 53588.9 8
  160.9793 6299658 999
  171.9718 8870.2 1
  175.9664 151976 24
  176.9743 40112.5 6
  223.9334 21185.5 3
  231.0307 7422.8 1
  265.9998 17584.5 2
  279.0314 13683.8 2
  314.0009 10788.8 1
//