ACCESSION: MSBNK-LCSB-LU059055
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 4075
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.732 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4820751.586914
MS$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$SPLASH: splash10-0006-9300000000-9a9c265b22b642331f71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 -0.27
65.0145 C3HN2- 1 65.0145 0.09
65.9986 C3NO- 2 65.9985 0.28
66.0097 C2N3- 1 66.0098 -0.57
66.0349 C4H4N- 1 66.0349 -0.66
69.0458 C3H5N2- 1 69.0458 0.34
80.0017 C3N2O- 3 80.0016 0.9
85.0208 C3H2FN2- 2 85.0207 0.8
86.9999 C2FN2O- 2 87 -1.4
90.0098 C4N3- 4 90.0098 0.1
93.0457 C5H5N2- 3 93.0458 -1.07
110.016 C4HFN3- 5 110.016 -0.07
110.9998 C4FN2O- 5 111 -1.9
132.0077 C5N4O- 5 132.0078 -0.26
133.0156 C5HN4O- 5 133.0156 0
153.0218 C5H2FN4O- 10 153.0218 0.12
228.0077 C13N4O- 14 228.0078 -0.39
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
64.0067 55375.5 18
65.0145 686167.4 228
65.9986 16075.4 5
66.0097 23581.2 7
66.0349 5568.4 1
69.0458 3965.8 1
80.0017 4241.9 1
85.0208 5610.2 1
86.9999 4558 1
90.0098 3001535.5 999
93.0457 14732.9 4
110.016 450909.6 150
110.9998 10871.7 3
132.0077 5702.1 1
133.0156 314933.5 104
153.0218 829620.8 276
228.0077 5456.2 1
//
