ACCESSION: MSBNK-LCSB-LU038602
RECORD_TITLE: Florasulam; LC-ESI-QFT; MS2; CE: 30; 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 386
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7330
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7326
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Florasulam
CH$NAME: N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8F3N5O3S
CH$EXACT_MASS: 359.0300
CH$SMILES: COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F
CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
CH$LINK: CAS
145701-23-1
CH$LINK: CHEBI
82009
CH$LINK: KEGG
C18850
CH$LINK: PUBCHEM
CID:11700495
CH$LINK: INCHIKEY
QZXATCCPQKOEIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9875220
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 13.974 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4715119.5
MS$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$SPLASH: splash10-004i-0900000000-30730650066bd0c67b10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 -0.23
84.0244 C4H3FN+ 3 84.0244 0.41
104.0307 C4H4F2N+ 3 104.0306 0.82
112.0193 C5H3FNO+ 6 112.0193 0.17
114.9991 C5HF2O+ 4 114.999 0.83
115.0304 C4H4FN2O+ 5 115.0302 1.56
127.0305 C5H4FN2O+ 7 127.0302 1.95
128.0308 C6H4F2N+ 5 128.0306 1.5
129.0384 C6H5F2N+ 5 129.0385 -0.14
132.0257 C5H4F2NO+ 9 132.0255 0.8
143.0493 C10H7O+ 7 143.0491 0.82
144.0256 C6H4F2NO+ 9 144.0255 0.32
145.0334 C6H5F2NO+ 8 145.0334 0.12
146.0415 C6H6F2NO+ 9 146.0412 2.23
169.0521 C6H6FN4O+ 8 169.052 0.24
191.9926 C6H4F2NO2S+ 9 191.9925 0.48
196.0318 C8H4F2N3O+ 10 196.0317 0.4
261.046 C11H5F2N5O+ 6 261.0457 1.38
296.0755 C12H9F3N5O+ 1 296.0754 0.29
360.0374 C12H9F3N5O3S+ 1 360.0373 0.31
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0135 14201.8 2
84.0244 88208.9 13
104.0307 14773.1 2
112.0193 9110.4 1
114.9991 10059.7 1
115.0304 15290.9 2
127.0305 10287.2 1
128.0308 73773.9 10
129.0384 6737657.5 999
132.0257 9201.1 1
143.0493 12344.8 1
144.0256 208002 30
145.0334 93424.4 13
146.0415 18602 2
169.0521 10303.7 1
191.9926 288571.1 42
196.0318 11684.4 1
261.046 9558.5 1
296.0755 117284.4 17
360.0374 242869.7 36
//
