ACCESSION: MSBNK-LCSB-LU014705
RECORD_TITLE: Flucarbazone; 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 147
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7696
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7694
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flucarbazone
CH$NAME: 3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-triazole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11F3N4O6S
CH$EXACT_MASS: 396.0351
CH$SMILES: COC1=NN(C(=O)NS(=O)(=O)C2=C(OC(F)(F)F)C=CC=C2)C(=O)N1C
CH$IUPAC: InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)
CH$LINK: CAS
145026-88-6
CH$LINK: CHEBI
138417
CH$LINK: PUBCHEM
CID:3081367
CH$LINK: INCHIKEY
GINFBXXYGUODAT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2338984
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 14.780 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 397.0424
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4902362.46875
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: splash10-0159-1900000000-32d9dacac609e1126714
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.68
58.0162 CH2N2O+ 1 58.0162 0.46
58.0288 C2H4NO+ 1 58.0287 0.48
72.0443 C3H6NO+ 1 72.0444 -0.67
73.0396 C2H5N2O+ 1 73.0396 -0.49
75.0229 CH2FN3+ 2 75.0227 2.34
83.0291 C5H4F+ 3 83.0292 -0.16
92.0257 C6H4O+ 3 92.0257 0.88
98.0349 C3H4N3O+ 4 98.0349 0.14
113.0397 C6H6FO+ 5 113.0397 -0.04
115.0377 C3H5N3O2+ 5 115.0376 0.4
123.0353 C6H4FN2+ 6 123.0353 0.07
130.0612 C4H8N3O2+ 5 130.0611 0.49
147.064 C4H9N3O3+ 6 147.0638 1.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0291 3600.4 6
58.0162 23863.7 46
58.0288 27371.6 53
72.0443 13421.3 26
73.0396 70674.5 137
75.0229 4955.1 9
83.0291 1923.6 3
92.0257 2997.8 5
98.0349 4724.5 9
113.0397 5441.4 10
115.0377 514076.4 999
123.0353 8549.4 16
130.0612 288505.3 560
147.064 3279.5 6
//
