ACCESSION: MSBNK-LCSB-LU059006
RECORD_TITLE: Diclosulam; LC-ESI-QFT; MS2; CE: 90; 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 8174
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8172
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3168530.28125
MS$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$SPLASH: splash10-03di-2900000000-8e7e76c288bbb24049f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.015 C5H2+ 2 62.0151 -1.03
63.0229 C5H3+ 2 63.0229 -0.37
65.0261 C4H3N+ 1 65.026 0.84
67.0291 C3H3N2+ 1 67.0291 -0.17
72.9839 C3H2Cl+ 1 72.984 -1.38
80.0494 C5H6N+ 3 80.0495 -0.5
81.0335 C5H5O+ 4 81.0335 0.03
89.026 C6H3N+ 4 89.026 0.1
90.0338 C6H4N+ 4 90.0338 0.11
91.0416 C6H5N+ 4 91.0417 -0.96
96.984 C5H2Cl+ 4 96.984 0.58
97.9918 C5H3Cl+ 4 97.9918 -0.02
98.9996 C5H4Cl+ 5 98.9996 -0.15
101.0027 C4H4ClN+ 5 101.0027 0.17
108.0443 C6H6NO+ 5 108.0444 -0.5
111.9949 C5H3ClN+ 7 111.9949 0.44
113.0145 C4H2FN2O+ 7 113.0146 -0.5
114.0106 C5H5ClN+ 8 114.0105 0.64
123.9949 C6H3ClN+ 9 123.9949 0.16
124.0393 C6H6NO2+ 7 124.0393 -0.17
125.0027 C6H4ClN+ 10 125.0027 0.07
126.0105 C6H5ClN+ 11 126.0105 -0.03
132.0558 C7H6N3+ 5 132.0556 1.26
132.9606 C5H3Cl2+ 5 132.9606 -0.55
133.9684 C5H4Cl2+ 7 133.9685 -0.18
142.0056 C6H5ClNO+ 12 142.0054 1.2
147.9715 C5H4Cl2N+ 9 147.9715 -0.52
159.9716 C6H4Cl2N+ 11 159.9715 0.23
160.9793 C6H5Cl2N+ 13 160.9794 -0.23
164.0006 C10N2O+ 13 164.0005 0.56
175.9665 C6H4Cl2NO+ 11 175.9664 0.08
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
62.015 25798 7
63.0229 163877.4 48
65.0261 5649.5 1
67.0291 9458.1 2
72.9839 33150.3 9
80.0494 18061.5 5
81.0335 104265 30
89.026 25838.9 7
90.0338 510940 150
91.0416 19309.4 5
96.984 12523.8 3
97.9918 25259.5 7
98.9996 190020.1 55
101.0027 10529 3
108.0443 74988.6 22
111.9949 3508.5 1
113.0145 6868.3 2
114.0106 7133.4 2
123.9949 63560.4 18
124.0393 10640 3
125.0027 698152.8 205
126.0105 312559.2 92
132.0558 3424.2 1
132.9606 40733.3 11
133.9684 104358.9 30
142.0056 15238.5 4
147.9715 39705.4 11
159.9716 13150.2 3
160.9793 3393046 999
164.0006 3495.2 1
175.9665 30306.1 8
//
