ACCESSION: MSBNK-LCSB-LU030403
RECORD_TITLE: Flumetsulam; 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 304
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 6618
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6616
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flumetsulam
CH$NAME: N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9F2N5O2S
CH$EXACT_MASS: 325.0445
CH$SMILES: CC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC1=C(F)C=CC=C1F
CH$IUPAC: InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3
CH$LINK: CAS
6299-09-8
CH$LINK: CHEBI
82011
CH$LINK: KEGG
C18852
CH$LINK: PUBCHEM
CID:91759
CH$LINK: INCHIKEY
RXCPQSJAVKGONC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82857
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 12.583 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0518
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11402254.75
MS$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$SPLASH: splash10-004i-0900000000-b1debcc56623f35411b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0134 C3H2F+ 1 57.0135 -0.96
66.0338 C4H4N+ 1 66.0338 0.25
68.0494 C4H6N+ 1 68.0495 -0.99
77.0196 C3H3F2+ 1 77.0197 -1.79
82.0287 C4H4NO+ 2 82.0287 -0.04
84.0244 C4H3FN+ 3 84.0244 0.13
93.0447 C5H5N2+ 3 93.0447 -0.72
97.0397 C4H5N2O+ 3 97.0396 0.21
101.0195 C5H3F2+ 1 101.0197 -2.1
104.0305 C4H4F2N+ 3 104.0306 -0.94
106.04 C5H4N3+ 3 106.04 0.01
107.0478 C5H5N3+ 3 107.0478 -0.3
109.0635 C5H7N3+ 3 109.0634 0.48
111.0553 C5H7N2O+ 4 111.0553 -0.23
112.0194 C5H3FNO+ 5 112.0193 0.72
114.999 C5HF2O+ 2 114.999 -0.36
124.0507 C5H6N3O+ 3 124.0505 1.45
126.0352 C6H5FNO+ 6 126.035 1.85
128.0308 C6H4F2N+ 3 128.0306 1.62
129.0384 C6H5F2N+ 4 129.0385 -0.62
132.0257 C5H4F2NO+ 5 132.0255 1.49
134.0587 C6H6N4+ 3 134.0587 -0.07
135.0427 C6H5N3O+ 3 135.0427 0
135.0666 C6H7N4+ 3 135.0665 0.29
143.0418 C6H5F2N2+ 5 143.0415 1.54
144.0256 C6H4F2NO+ 6 144.0255 0.11
145.0332 C6H5F2NO+ 6 145.0334 -0.93
146.0412 C6H6F2NO+ 6 146.0412 0.14
153.0229 C5H5N4S+ 7 153.0229 -0.54
155.0153 C5H5N3OS+ 5 155.0148 3.38
165.046 C8H6FN2O+ 8 165.0459 0.78
170.0525 C7H6F2N3+ 5 170.0524 0.22
182.0256 C6H6N4OS+ 7 182.0257 -0.28
183.0332 C6H7N4OS+ 7 183.0335 -1.51
191.9925 C6H4F2NO2S+ 5 191.9925 0.01
194.0528 C9H6F2N3+ 5 194.0524 1.8
197.0128 C6H5N4O2S+ 6 197.0128 -0.05
200.0616 C11H7FN3+ 4 200.0619 -1.04
201.0697 C11H8FN3+ 2 201.0697 0.36
215.0234 C9H2FN5O+ 6 215.0238 -2.03
215.0727 C11H8FN4+ 2 215.0728 -0.38
220.0678 C11H8F2N3+ 2 220.0681 -1.49
222.0777 C12H8N5+ 3 222.0774 1.35
235.079 C11H9F2N4+ 1 235.079 -0.07
242.0836 C12H9FN5+ 2 242.0836 -0.12
245.063 C12H7F2N4+ 2 245.0633 -1.22
262.0899 C12H10F2N5+ 1 262.0899 -0.1
326.0518 C12H10F2N5O2S+ 1 326.0518 0.15
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
57.0134 29777.9 2
66.0338 20140.9 1
68.0494 30643.6 2
77.0196 17037 1
82.0287 15821.6 1
84.0244 167871.6 14
93.0447 32680.2 2
97.0397 30361.4 2
101.0195 20274.9 1
104.0305 31298.1 2
106.04 87695.8 7
107.0478 30229.5 2
109.0635 53022.8 4
111.0553 136723.2 11
112.0194 20363.6 1
114.999 25295.5 2
124.0507 32642.6 2
126.0352 33616.7 2
128.0308 451120.3 39
129.0384 11462826 999
132.0257 16196.7 1
134.0587 469284.1 40
135.0427 123918 10
135.0666 73342.6 6
143.0418 37310.3 3
144.0256 514770.9 44
145.0332 34624.9 3
146.0412 73218.4 6
153.0229 109645.8 9
155.0153 13270.6 1
165.046 11564.4 1
170.0525 26072.5 2
182.0256 114333.2 9
183.0332 13015.3 1
191.9925 86479.7 7
194.0528 13279.4 1
197.0128 57941.6 5
200.0616 21610 1
201.0697 61949.9 5
215.0234 69610.7 6
215.0727 32588.7 2
220.0678 20119.1 1
222.0777 23635 2
235.079 14140.8 1
242.0836 110541.9 9
245.063 11976.6 1
262.0899 341762.4 29
326.0518 51469.5 4
//
