ACCESSION: MSBNK-LCSB-LU030405
RECORD_TITLE: Flumetsulam; 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 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 6586
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6583
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.583 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 11643704.75
MS$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$SPLASH: splash10-004i-0900000000-9badf471a5d7af1b8ecb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.52
53.0022 C3HO+ 1 53.0022 0.48
54.0338 C3H4N+ 1 54.0338 -0.13
55.0291 C2H3N2+ 1 55.0291 -0.07
56.0494 C3H6N+ 1 56.0495 -0.58
57.0135 C3H2F+ 1 57.0135 -0.43
62.0151 C5H2+ 2 62.0151 -0.39
63.0229 C5H3+ 2 63.0229 -0.83
65.026 C4H3N+ 1 65.026 -0.03
66.0338 C4H4N+ 1 66.0338 -0.9
67.0291 C3H3N2+ 1 67.0291 -0.34
68.0494 C4H6N+ 1 68.0495 -0.54
69.0447 C3H5N2+ 1 69.0447 -0.87
77.0197 C3H3F2+ 1 77.0197 -0.3
78.0338 C5H4N+ 2 78.0338 -0.48
79.0291 C4H3N2+ 2 79.0291 -0.3
79.0416 C5H5N+ 2 79.0417 -0.63
80.0368 C4H4N2+ 1 80.0369 -0.79
81.0134 C5H2F+ 2 81.0135 -1.21
81.0447 C4H5N2+ 2 81.0447 -0.65
82.0213 C5H3F+ 3 82.0213 -0.75
82.0526 C4H6N2+ 2 82.0525 0.08
84.0244 C4H3FN+ 3 84.0244 -0.23
89.026 C6H3N+ 3 89.026 -0.27
92.0369 C5H4N2+ 3 92.0369 -0.34
93.0447 C5H5N2+ 3 93.0447 0.02
94.04 C4H4N3+ 3 94.04 0.64
97.0397 C4H5N2O+ 3 97.0396 0.14
98.0363 C5H6O2+ 3 98.0362 0.43
100.0193 C4H3FNO+ 4 100.0193 -0.12
101.0197 C5H3F2+ 1 101.0197 0.09
102.0276 C5H4F2+ 1 102.0276 0.06
106.0399 C5H4N3+ 3 106.04 -0.42
107.0478 C5H5N3+ 3 107.0478 -0.02
108.0244 C6H3FN+ 4 108.0244 -0.12
108.0318 C5H4N2O+ 4 108.0318 -0.49
109.0323 C6H4FN+ 4 109.0322 0.2
110.0476 C5H6N2O+ 4 110.0475 1.05
111.0553 C5H7N2O+ 4 111.0553 -0.23
116.0306 C5H4F2N+ 3 116.0306 0.09
124.0193 C6H3FNO+ 6 124.0193 -0.2
124.0507 C5H6N3O+ 3 124.0505 1.08
126.0351 C6H5FNO+ 6 126.035 0.7
128.0308 C6H4F2N+ 3 128.0306 1.26
129.0384 C6H5F2N+ 4 129.0385 -0.74
134.0587 C6H6N4+ 3 134.0587 -0.18
135.0426 C6H5N3O+ 3 135.0427 -0.91
135.0665 C6H7N4+ 3 135.0665 0.07
143.0418 C6H5F2N2+ 5 143.0415 1.76
144.0255 C6H4F2NO+ 6 144.0255 -0.21
145.0331 C6H5F2NO+ 5 145.0334 -2.19
146.0412 C6H6F2NO+ 6 146.0412 0.24
153.0227 C5H5N4S+ 7 153.0229 -1.73
200.0617 C11H7FN3+ 4 200.0619 -0.58
201.0697 C11H8FN3+ 2 201.0697 0.36
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
52.0182 28624.3 3
53.0022 16068.5 1
54.0338 11962.1 1
55.0291 11372.2 1
56.0494 20055.4 2
57.0135 44623.5 4
62.0151 30178.3 3
63.0229 17853.8 1
65.026 33868.5 3
66.0338 105204.5 11
67.0291 23406.8 2
68.0494 69422.3 7
69.0447 11269.8 1
77.0197 9734.3 1
78.0338 38305.7 4
79.0291 27941.2 3
79.0416 9749.9 1
80.0368 32513.6 3
81.0134 28424.3 3
81.0447 24133.6 2
82.0213 55391.1 5
82.0526 102610 11
84.0244 36030.6 3
89.026 55875.6 6
92.0369 25977.8 2
93.0447 86795.1 9
94.04 30822 3
97.0397 122407.7 13
98.0363 10418.5 1
100.0193 10083.6 1
101.0197 252408.3 27
102.0276 132469.2 14
106.0399 65914.7 7
107.0478 234855.2 25
108.0244 168378.9 18
108.0318 15853.8 1
109.0323 692229.6 74
110.0476 12495.7 1
111.0553 354457.6 38
116.0306 27212.4 2
124.0193 42129.7 4
124.0507 12425.5 1
126.0351 184126 19
128.0308 236277.9 25
129.0384 9247021 999
134.0587 243738.4 26
135.0426 43413.7 4
135.0665 19519.2 2
143.0418 18813.9 2
144.0255 254957.2 27
145.0331 15731.1 1
146.0412 41134.9 4
153.0227 29974.3 3
200.0617 16885.2 1
201.0697 22585.1 2
//
