ACCESSION: MSBNK-LCSB-LU038656
RECORD_TITLE: Florasulam; LC-ESI-QFT; MS2; CE: 90; 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 3508
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3505
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.928 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 358.0229
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8477565.027832
MS$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$SPLASH: splash10-0gb9-9300000000-3ff8e46e86010bed9efc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.31
58.0099 C2HFN- 1 58.0099 0.15
58.9938 C2FO- 1 58.9939 -0.8
60.0255 C2H3FN- 1 60.0255 -0.21
64.0067 C3N2- 1 64.0067 -0.25
65.0146 C3HN2- 1 65.0145 0.46
66.0098 C2N3- 1 66.0098 -0.2
77.0145 C4HN2- 1 77.0145 -0.49
80.0016 C3N2O- 2 80.0016 0.11
83.0051 C3FN2- 3 83.0051 0.07
85.0207 C3H2FN2- 3 85.0207 -0.58
87.0002 C2FN2O- 1 87 2.05
90.0098 C4N3- 3 90.0098 -0.04
92.0255 C4H2N3- 3 92.0254 0.89
95.0052 C4FN2- 3 95.0051 0.54
97.0082 C3FN3- 5 97.0082 0.47
97.0208 C4H2FN2- 3 97.0207 0.12
104.0129 C4N4- 3 104.0128 0.09
107.0124 C4HN3O- 4 107.0125 -0.61
110.0159 C4HFN3- 5 110.016 -0.66
110.9999 C4FN2O- 3 111 -1.18
113.0155 C4H2FN2O- 5 113.0157 -1.7
120.0203 C5H2N3O- 4 120.0203 0.05
124.019 C4HFN4- 6 124.0191 -0.32
132.0077 C5N4O- 5 132.0078 -0.66
140.0263 C5H3FN3O- 6 140.0266 -2.16
152.014 C5HFN4O- 8 152.014 -0.06
153.0217 C5H2FN4O- 6 153.0218 -0.54
153.0276 C4H4F3N2O- 5 153.0281 -3.28
167.0374 C6H4FN4O- 7 167.0375 -0.56
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0301 62397.8 62
58.0099 5401.2 5
58.9938 43253.5 43
60.0255 5888.8 5
64.0067 495315 492
65.0146 7799.9 7
66.0098 1004861.5 999
77.0145 3056.8 3
80.0016 153116.3 152
83.0051 196704.9 195
85.0207 4604.3 4
87.0002 1917.2 1
90.0098 447505.1 444
92.0255 2453.8 2
95.0052 5554 5
97.0082 20396.5 20
97.0208 2200.7 2
104.0129 603766 600
107.0124 3110.5 3
110.0159 48045.1 47
110.9999 3280.5 3
113.0155 2576.8 2
120.0203 2246.9 2
124.019 74064.7 73
132.0077 23607.1 23
140.0263 2872.5 2
152.014 122261.2 121
153.0217 6145.2 6
153.0276 4188.9 4
167.0374 77013.6 76
//
