ACCESSION: MSBNK-LCSB-LU038606
RECORD_TITLE: Florasulam; 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 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 7299
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7295
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.974 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5412167.6875
MS$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$SPLASH: splash10-004i-1900000000-91b10cb2fdda43991205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.67
52.0308 C4H4+ 1 52.0308 0.54
53.0022 C3HO+ 1 53.0022 0.4
54.0338 C3H4N+ 1 54.0338 0.01
57.0135 C3H2F+ 1 57.0135 0.24
62.0151 C5H2+ 2 62.0151 -0.27
63.0229 C5H3+ 2 63.0229 -0.28
65.0259 C4H3N+ 1 65.026 -1.32
72.0244 C3H3FN+ 2 72.0244 0.07
72.037 C4H5F+ 1 72.037 -0.39
74.0036 C2HFNO+ 2 74.0037 -0.61
76.0182 C5H2N+ 2 76.0182 -0.23
77.0197 C3H3F2+ 1 77.0197 -0.8
78.0337 C5H4N+ 2 78.0338 -1.16
79.0179 C5H3O+ 3 79.0178 0.7
79.0416 C5H5N+ 3 79.0417 -0.14
80.0257 C5H4O+ 3 80.0257 0.58
82.0213 C5H3F+ 3 82.0213 0.08
84.0245 C4H3FN+ 3 84.0244 0.77
85.0322 C4H4FN+ 3 85.0322 0.16
89.026 C6H3N+ 4 89.026 -0.02
97.0197 C4H2FN2+ 3 97.0197 0.19
98.0363 C5H6O2+ 5 98.0362 1.13
98.0399 F2H4N4+ 3 98.0399 0.29
99.0241 C5H4FO+ 5 99.0241 0.51
100.032 C5H5FO+ 5 100.0319 0.69
101.0198 C5H3F2+ 3 101.0197 0.55
102.0276 C5H4F2+ 3 102.0276 0.28
104.0131 C6H2NO+ 4 104.0131 -0.04
106.0289 C6H4NO+ 4 106.0287 1.84
107.0366 C6H5NO+ 4 107.0366 0.37
108.0244 C6H3FN+ 5 108.0244 0.24
109.0323 C6H4FN+ 4 109.0322 0.41
116.0306 C5H4F2N+ 5 116.0306 -0.17
123.0353 C6H4FN2+ 5 123.0353 -0.04
124.0194 C6H3FNO+ 7 124.0193 0.29
126.0352 C6H5FNO+ 6 126.035 1.49
127.043 C6H6FNO+ 6 127.0428 1.75
128.0307 C6H4F2N+ 6 128.0306 0.78
129.0384 C6H5F2N+ 5 129.0385 -0.14
139.0415 C5H4FN4+ 5 139.0415 0.3
141.0257 CH2F3N5+ 7 141.0257 -0.09
141.0583 C2H7F2N4O+ 5 141.0582 0.67
144.0256 C6H4F2NO+ 9 144.0255 0.21
145.0334 C6H5F2NO+ 9 145.0334 0.44
146.0412 C6H6F2NO+ 7 146.0412 0.14
148.0305 C7H3FN3+ 7 148.0306 -0.11
150.0458 C7H5FN3+ 5 150.0462 -2.41
154.0339 C7H4F2N2+ 7 154.0337 1.22
161.038 C5H9N2O2S+ 7 161.0379 0.37
168.0367 C7H4F2N3+ 7 168.0368 -0.54
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
52.0182 16923.6 3
52.0308 12834.3 2
53.0022 23805.6 4
54.0338 5816.4 1
57.0135 74417.2 15
62.0151 108288.3 22
63.0229 86568.4 18
65.0259 18200.4 3
72.0244 7793.6 1
72.037 28847.8 6
74.0036 17564.2 3
76.0182 8313.5 1
77.0197 6926.4 1
78.0337 15507.6 3
79.0179 16576.9 3
79.0416 25187.1 5
80.0257 17324.5 3
82.0213 180602.4 37
84.0245 8252.6 1
85.0322 8795.1 1
89.026 180144.1 37
97.0197 8276.2 1
98.0363 40494.1 8
98.0399 4872.5 1
99.0241 21441 4
100.032 26991.1 5
101.0198 121309 25
102.0276 268759.4 56
104.0131 7501.3 1
106.0289 7114.2 1
107.0366 12365 2
108.0244 107068.9 22
109.0323 1317960.2 276
116.0306 20460.8 4
123.0353 5350 1
124.0194 34356.3 7
126.0352 53012 11
127.043 16374.2 3
128.0307 29731.3 6
129.0384 4758291.5 999
139.0415 6513.2 1
141.0257 9331.1 1
141.0583 5179.7 1
144.0256 61372.1 12
145.0334 11027.2 2
146.0412 7356.5 1
148.0305 6625.2 1
150.0458 4842.1 1
154.0339 5402 1
161.038 6423.5 1
168.0367 9040.4 1
//