ACCESSION: MSBNK-LCSB-LU059005
RECORD_TITLE: Diclosulam; LC-ESI-QFT; MS2; CE: 75; 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 8212
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8210
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3236011.25
MS$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$SPLASH: splash10-03di-0900000000-38b72f1d8181f7c46f72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 2 63.0229 -0.49
67.029 C3H3N2+ 1 67.0291 -1.19
72.9838 C3H2Cl+ 1 72.984 -1.69
80.0494 C5H6N+ 2 80.0495 -0.88
81.0336 C5H5O+ 4 81.0335 1.07
89.026 C6H3N+ 4 89.026 -0.16
90.0339 C6H4N+ 4 90.0338 0.45
97.9918 C5H3Cl+ 4 97.9918 0.37
98.9996 C5H4Cl+ 5 98.9996 0.39
101.0027 C4H4ClN+ 6 101.0027 0.55
108.0445 C6H6NO+ 6 108.0444 1.05
113.0148 C4H2FN2O+ 7 113.0146 1.93
114.0105 C5H5ClN+ 8 114.0105 0.3
123.9949 C6H3ClN+ 9 123.9949 0.65
125.0027 C6H4ClN+ 10 125.0027 0.49
126.0106 C6H5ClN+ 10 126.0105 0.51
132.9608 C5H3Cl2+ 5 132.9606 1.52
133.9685 C5H4Cl2+ 7 133.9685 0.05
142.0054 C6H5ClNO+ 12 142.0054 -0.2
147.9715 C5H4Cl2N+ 10 147.9715 0.1
159.9716 C6H4Cl2N+ 11 159.9715 0.61
160.9794 C6H5Cl2N+ 13 160.9794 0.24
166.0164 C7H5ClN3+ 14 166.0167 -1.33
171.9716 C7H4Cl2N+ 12 171.9715 0.68
175.9666 C6H4Cl2NO+ 12 175.9664 0.6
176.9744 C6H5Cl2NO+ 14 176.9743 0.78
186.9827 C10FO3+ 16 186.9826 0.7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
63.0229 36535.5 6
67.029 9436.1 1
72.9838 13063.9 2
80.0494 6384.2 1
81.0336 31941.7 5
89.026 7212.4 1
90.0339 154370.2 28
97.9918 9045.1 1
98.9996 71416 13
101.0027 5874.1 1
108.0445 21212.2 3
113.0148 6006 1
114.0105 7614.6 1
123.9949 58377.6 10
125.0027 369703.5 67
126.0106 189355.5 34
132.9608 33789.5 6
133.9685 75267.4 13
142.0054 23673.9 4
147.9715 33457 6
159.9716 34924.3 6
160.9794 5486961 999
166.0164 7691.7 1
171.9716 10586 1
175.9666 75441.8 13
176.9744 16555 3
186.9827 12549.2 2
//
