ACCESSION: MSBNK-LCSB-LU038655
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 3508
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3504
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.928 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9590108.398438
MS$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$SPLASH: splash10-0gb9-9700000000-18db1f6d96c22537aeac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.75
58.0098 C2HFN- 1 58.0099 -0.18
58.9938 C2FO- 1 58.9939 -0.93
60.0254 C2H3FN- 1 60.0255 -1.35
64.0067 C3N2- 1 64.0067 -0.01
65.0146 C3HN2- 1 65.0145 0.46
66.0098 C2N3- 1 66.0098 0.03
77.0146 C4HN2- 2 77.0145 0.6
80.0016 C3N2O- 2 80.0016 0.21
83.0051 C3FN2- 3 83.0051 0.25
85.0207 C3H2FN2- 3 85.0207 -0.94
87 C2FN2O- 1 87 -0.4
90.0098 C4N3- 3 90.0098 0.13
92.0255 C4H2N3- 3 92.0254 0.64
95.0051 C4FN2- 3 95.0051 0.3
97.0082 C3FN3- 5 97.0082 0.39
97.0207 C4H2FN2- 3 97.0207 -0.51
99.0366 C4H4FN2- 2 99.0364 1.58
104.0129 C4N4- 3 104.0128 0.38
104.0253 C5H2N3- 3 104.0254 -0.82
107.0124 C4HN3O- 4 107.0125 -0.75
109.0083 C4FN3- 5 109.0082 0.84
110.016 C4HFN3- 5 110.016 0.1
111 C4FN2O- 3 111 -0.43
113.0156 C4H2FN2O- 5 113.0157 -0.42
119.0362 C5H3N4- 3 119.0363 -0.86
120.0203 C5H2N3O- 4 120.0203 0.12
124.019 C4HFN4- 6 124.0191 -0.38
132.0077 C5N4O- 5 132.0078 -0.08
137.0269 C5H2FN4- 5 137.0269 -0.31
140.0267 C10H4O- 7 140.0268 -0.43
147.031 C6H3N4O- 4 147.0312 -1.65
148.0025 C5N4O2- 8 148.0027 -1.36
152.014 C5HFN4O- 8 152.014 0.04
153.0218 C5H2FN4O- 7 153.0218 -0.34
153.0276 C4H4F3N2O- 5 153.0281 -3.28
160.0318 C8H3FN3- 7 160.0316 1.23
167.0374 C6H4FN4O- 8 167.0375 -0.1
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0301 123731.7 131
58.0098 7158.1 7
58.9938 24869.4 26
60.0254 6043.8 6
64.0067 449546.8 476
65.0146 8741.1 9
66.0098 941822.5 999
77.0146 10067.2 10
80.0016 148092.1 157
83.0051 298764.8 316
85.0207 8070.4 8
87 8490.3 9
90.0098 450044.2 477
92.0255 5189.3 5
95.0051 6879 7
97.0082 18392.4 19
97.0207 8176.6 8
99.0366 3518.8 3
104.0129 762286.9 808
104.0253 38405 40
107.0124 5740.4 6
109.0083 4317.8 4
110.016 80746.5 85
111 9210.2 9
113.0156 8531.4 9
119.0362 4278 4
120.0203 7493.6 7
124.019 66705.8 70
132.0077 59962.6 63
137.0269 3045 3
140.0267 23415.1 24
147.031 2292.1 2
148.0025 6584.8 6
152.014 448277.6 475
153.0218 6164.1 6
153.0276 3905.2 4
160.0318 4262.7 4
167.0374 452293.5 479
//
