ACCESSION: MSBNK-LCSB-LU038605
RECORD_TITLE: Florasulam; 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 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 7314
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7312
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.974 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4605055.5
MS$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$SPLASH: splash10-004i-0900000000-48f593d4925a21b77f15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 2.14
53.0023 C3HO+ 1 53.0022 1.27
57.0135 C3H2F+ 1 57.0135 -0.36
62.0151 C5H2+ 2 62.0151 -0.27
63.0229 C5H3+ 2 63.0229 -0.34
72.0243 C3H3FN+ 2 72.0244 -0.99
72.0369 C4H5F+ 1 72.037 -1.03
74.0036 C2HFNO+ 2 74.0037 -0.71
74.04 C3H5FN+ 1 74.0401 -0.61
78.0338 C5H4N+ 2 78.0338 -0.58
79.0417 C5H5N+ 3 79.0417 0.05
81.0134 F2HN3+ 2 81.0133 0.88
82.0213 C5H3F+ 3 82.0213 -0.1
84.0244 C4H3FN+ 3 84.0244 -0.05
89.0261 C6H3N+ 4 89.026 0.75
98.0362 C5H6O2+ 5 98.0362 0.12
99.024 C5H4FO+ 5 99.0241 -0.49
99.0353 C4H4FN2+ 3 99.0353 0.33
101.0198 C5H3F2+ 3 101.0197 0.25
102.0276 C5H4F2+ 3 102.0276 0.43
108.0244 C6H3FN+ 5 108.0244 0.02
109.0323 C6H4FN+ 4 109.0322 0.48
114.0463 C4H5FN3+ 4 114.0462 0.62
115.0304 C4H4FN2O+ 5 115.0302 1.76
116.0307 C5H4F2N+ 5 116.0306 0.22
124.0194 C6H3FNO+ 7 124.0193 0.41
126.0351 C6H5FNO+ 6 126.035 1.37
127.0429 C6H6FNO+ 6 127.0428 1.03
128.0308 C6H4F2N+ 5 128.0306 1.5
129.0384 C6H5F2N+ 5 129.0385 -0.26
144.0256 C6H4F2NO+ 9 144.0255 0.21
145.0333 C6H5F2NO+ 8 145.0334 -0.51
146.0414 C6H6F2NO+ 9 146.0412 1.19
148.0304 C7H3FN3+ 7 148.0306 -0.72
154.0337 C7H4F2N2+ 7 154.0337 0.03
155.0415 C7H5F2N2+ 6 155.0415 -0.25
168.0367 C7H4F2N3+ 7 168.0368 -0.36
170.0235 C5H3FN4O2+ 9 170.0235 0.12
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
52.0183 9841.9 1
53.0023 10845.1 1
57.0135 31681.6 4
62.0151 33534.1 4
63.0229 22007 3
72.0243 10008.6 1
72.0369 8233.6 1
74.0036 18837.5 2
74.04 12677 1
78.0338 8899.5 1
79.0417 8433.8 1
81.0134 25311 3
82.0213 57830.4 8
84.0244 23828.3 3
89.0261 61140.1 8
98.0362 12305.6 1
99.024 7610.8 1
99.0353 8388.4 1
101.0198 65413.7 9
102.0276 129548.7 19
108.0244 82568.6 12
109.0323 652435.4 95
114.0463 10188.7 1
115.0304 13557.6 1
116.0307 17972.9 2
124.0194 26209.3 3
126.0351 52517.6 7
127.0429 10448.7 1
128.0308 56070 8
129.0384 6791271.5 999
144.0256 128119.1 18
145.0333 24520.9 3
146.0414 23916.9 3
148.0304 6998.4 1
154.0337 7356.8 1
155.0415 8590.1 1
168.0367 20084.9 2
170.0235 6998.1 1
//
