ACCESSION: MSBNK-LCSB-LU038604
RECORD_TITLE: Florasulam; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 7334
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7332
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 6445110.0625
MS$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$SPLASH: splash10-004i-0900000000-aae8032103e218799719
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0134 C3H2F+ 1 57.0135 -1.37
63.0229 C5H3+ 2 63.0229 -0.46
74.0035 C2HFNO+ 2 74.0037 -1.84
74.04 C3H5FN+ 1 74.0401 -0.1
84.0244 C4H3FN+ 3 84.0244 -0.32
89.0259 C6H3N+ 4 89.026 -1.05
99.0352 C4H4FN2+ 3 99.0353 -0.83
101.0197 C5H3F2+ 3 101.0197 -0.13
101.051 C4H6FN2+ 2 101.051 0.09
102.0276 C5H4F2+ 3 102.0276 0.06
104.0307 C4H4F2N+ 3 104.0306 0.31
108.0244 C6H3FN+ 5 108.0244 -0.4
109.0323 C6H4FN+ 4 109.0322 0.2
114.0462 C4H5FN3+ 4 114.0462 -0.25
115.0303 C4H4FN2O+ 5 115.0302 1.03
124.0194 C6H3FNO+ 7 124.0193 0.47
126.0352 C6H5FNO+ 6 126.035 1.98
127.0303 C5H4FN2O+ 7 127.0302 0.45
128.0308 C6H4F2N+ 5 128.0306 1.26
129.0384 C6H5F2N+ 5 129.0385 -0.5
144.0255 C6H4F2NO+ 9 144.0255 0
145.0333 C6H5F2NO+ 8 145.0334 -0.51
146.0414 C6H6F2NO+ 9 146.0412 1.39
155.0416 C7H5F2N2+ 6 155.0415 0.24
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.0134 14328.5 1
63.0229 7691.1 1
74.0035 13253.1 1
74.04 8097.6 1
84.0244 48892.4 6
89.0259 10459.8 1
99.0352 9530.2 1
101.0197 23864.9 3
101.051 10338.8 1
102.0276 29408.1 4
104.0307 13891.5 1
108.0244 40046.4 5
109.0323 149322.1 20
114.0462 13189.3 1
115.0303 23436 3
124.0194 9218.8 1
126.0352 31690.8 4
127.0303 9410.5 1
128.0308 76886.8 10
129.0384 7234767 999
144.0255 216037.7 29
145.0333 32360.5 4
146.0414 26437 3
155.0416 7347.9 1
//
