ACCESSION: MSBNK-LCSB-LU038603
RECORD_TITLE: Florasulam; LC-ESI-QFT; MS2; CE: 45; 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 7351
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7349
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 5615608.0625
MS$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$SPLASH: splash10-004i-0900000000-16cccd0a49cf9f0569fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0134 C3H2F+ 1 57.0135 -1.03
74.04 C3H5FN+ 1 74.0401 -1.23
77.0197 C3H3F2+ 1 77.0197 -0.9
82.0287 C4H4NO+ 2 82.0287 -0.97
84.0244 C4H3FN+ 3 84.0244 0.13
99.0353 C4H4FN2+ 3 99.0353 -0.21
101.051 C4H6FN2+ 2 101.051 0.39
104.0306 C4H4F2N+ 4 104.0306 -0.35
108.0245 C6H3FN+ 5 108.0244 0.45
109.0322 C6H4FN+ 4 109.0322 -0.01
112.0194 C5H3FNO+ 6 112.0193 0.99
114.0463 C4H5FN3+ 4 114.0462 0.49
114.999 C5HF2O+ 4 114.999 -0.16
115.0303 C4H4FN2O+ 5 115.0302 0.37
126.0352 C6H5FNO+ 6 126.035 2.04
127.0304 C5H4FN2O+ 7 127.0302 1.29
128.0308 C6H4F2N+ 5 128.0306 1.62
129.0384 C6H5F2N+ 5 129.0385 -0.38
140.0306 C7H4F2N+ 6 140.0306 -0.35
144.0256 C6H4F2NO+ 9 144.0255 0.21
145.0333 C6H5F2NO+ 8 145.0334 -0.4
146.0413 C6H6F2NO+ 9 146.0412 0.77
155.0415 C7H5F2N2+ 6 155.0415 -0.05
168.0369 C7H4F2N3+ 8 168.0368 0.55
191.9927 C6H4F2NO2S+ 9 191.9925 0.72
196.0319 C8H4F2N3O+ 10 196.0317 1.02
261.0462 C11H5F2N5O+ 6 261.0457 2.08
296.0754 C12H9F3N5O+ 1 296.0754 -0.02
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0134 13613.8 2
74.04 9444.1 1
77.0197 7084.4 1
82.0287 8392 1
84.0244 67860.5 10
99.0353 8267.5 1
101.051 8387.6 1
104.0306 17528.8 2
108.0245 10169.9 1
109.0322 18593.7 2
112.0194 6521.5 1
114.0463 11371.5 1
114.999 9610 1
115.0303 25693.8 4
126.0352 8168.4 1
127.0304 13004.2 2
128.0308 78636.3 12
129.0384 6348003 999
140.0306 8569.6 1
144.0256 225977.5 35
145.0333 40754.8 6
146.0413 24698.4 3
155.0415 9303.9 1
168.0369 18210.3 2
191.9927 17043.6 2
196.0319 13425.2 2
261.0462 9470.3 1
296.0754 6982.7 1
//
