ACCESSION: MSBNK-LCSB-LU038653
RECORD_TITLE: Florasulam; LC-ESI-QFT; MS2; CE: 45; 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 3499
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3497
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 7624041.48291
MS$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$SPLASH: splash10-014i-1900000000-f2bcce09f9c3bb48754c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.1
64.0067 C3N2- 1 64.0067 -0.6
66.0097 C2N3- 1 66.0098 -0.43
77.0144 C4HN2- 1 77.0145 -0.99
80.0016 C3N2O- 2 80.0016 -0.36
80.0253 C3H2N3- 1 80.0254 -1.58
83.0051 C3FN2- 3 83.0051 -0.11
85.0207 C3H2FN2- 3 85.0207 -0.49
90.0098 C4N3- 2 90.0098 -0.13
97.0208 C4H2FN2- 3 97.0207 0.28
99.0364 C4H4FN2- 2 99.0364 0.04
104.0128 C4N4- 4 104.0128 0.02
104.0254 C5H2N3- 3 104.0254 -0.16
110.0159 C4HFN3- 5 110.016 -0.73
111 C4FN2O- 3 111 0.12
113.0157 C4H2FN2O- 5 113.0157 0.12
119.0362 C5H3N4- 3 119.0363 -1.37
120.0202 C5H2N3O- 4 120.0203 -0.9
124.0191 C4HFN4- 6 124.0191 0.18
124.0315 C5H3FN3- 5 124.0316 -1.38
132.0077 C5N4O- 5 132.0078 -0.2
138.0107 C5HFN3O- 7 138.0109 -1.24
140.0266 C5H3FN3O- 6 140.0266 0.02
147.0311 C6H3N4O- 4 147.0312 -0.61
148.0025 C5N4O2- 8 148.0027 -1.15
152.0139 C5HFN4O- 8 152.014 -0.26
167.0374 C6H4FN4O- 7 167.0375 -0.56
231.036 C10H3F2N5- 7 231.0362 -0.74
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0301 154802.4 33
64.0067 53919 11
66.0097 231428.4 49
77.0144 8140.5 1
80.0016 17277.8 3
80.0253 5269.7 1
83.0051 146704.8 31
85.0207 8926.4 1
90.0098 106564.5 22
97.0208 15802.3 3
99.0364 5580.2 1
104.0128 160681.5 34
104.0254 63722.8 13
110.0159 60212.4 12
111 34123.8 7
113.0157 5953.3 1
119.0362 6004.9 1
120.0202 9691.4 2
124.0191 6804.9 1
124.0315 4760.6 1
132.0077 45292.7 9
138.0107 8159.9 1
140.0266 67986.3 14
147.0311 10040.4 2
148.0025 4772.1 1
152.0139 741370.6 159
167.0374 4637364.5 999
231.036 11085.8 2
//
