ACCESSION: MSBNK-LCSB-LU030406
RECORD_TITLE: Flumetsulam; LC-ESI-QFT; MS2; CE: 90; 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 6574
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6571
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.583 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9821129.28125
MS$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$SPLASH: splash10-004i-1900000000-1eb6266d32daea91df48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.74
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.96
54.0339 C3H4N+ 1 54.0338 1.64
55.0179 C3H3O+ 1 55.0178 0.75
55.0291 C2H3N2+ 1 55.0291 1.32
56.0495 C3H6N+ 1 56.0495 -0.37
57.0135 C3H2F+ 1 57.0135 0.17
62.0151 C5H2+ 2 62.0151 -0.14
63.0229 C5H3+ 2 63.0229 0.02
65.026 C4H3N+ 1 65.026 -0.14
66.0213 C3H2N2+ 1 66.0212 0.18
66.0338 C4H4N+ 1 66.0338 -0.21
67.0291 C3H3N2+ 1 67.0291 -0.11
67.0416 C4H5N+ 1 67.0417 -0.61
68.0243 C2H2N3+ 1 68.0243 -0.46
68.0495 C4H6N+ 1 68.0495 0.13
69.0447 C3H5N2+ 1 69.0447 -0.65
70.0213 C4H3F+ 1 70.0213 -0.78
72.037 C4H5F+ 1 72.037 0.56
75.0041 C3HF2+ 1 75.0041 -0.06
76.0181 C5H2N+ 2 76.0182 -1.13
77.0197 C3H3F2+ 1 77.0197 -0.4
78.0338 C5H4N+ 3 78.0338 0.01
79.0178 C5H3O+ 2 79.0178 -0.55
79.0291 C4H3N2+ 2 79.0291 -0.11
79.0417 C5H5N+ 3 79.0417 0.63
80.0258 C5H4O+ 3 80.0257 1.34
80.0369 C4H4N2+ 2 80.0369 -0.03
81.0135 C5H2F+ 3 81.0135 0.29
81.0447 C4H5N2+ 2 81.0447 -0.56
82.0087 C4HFN+ 2 82.0088 -1.09
82.0213 C5H3F+ 3 82.0213 0.08
82.0526 C4H6N2+ 2 82.0525 0.08
83.0289 F2H3N3+ 2 83.029 -0.77
84.0244 C4H3FN+ 3 84.0244 0.13
89.026 C6H3N+ 3 89.026 0.24
92.0244 C4H2N3+ 3 92.0243 1.35
92.0369 C5H4N2+ 3 92.0369 0.33
93.0448 C5H5N2+ 3 93.0447 0.68
94.0401 C4H4N3+ 3 94.04 1.2
96.0444 C5H6NO+ 4 96.0444 -0.24
97.0397 C4H5N2O+ 3 97.0396 0.77
98.0363 C5H6O2+ 3 98.0362 0.51
98.0401 C5H5FN+ 4 98.0401 0.04
99.0241 C5H4FO+ 5 99.0241 0.36
100.0195 C4H3FNO+ 4 100.0193 1.49
100.032 C5H5FO+ 5 100.0319 1.15
101.0198 C5H3F2+ 1 101.0197 0.55
102.0276 C5H4F2+ 1 102.0276 0.51
104.0132 C6H2NO+ 4 104.0131 0.99
106.0289 C6H4NO+ 4 106.0287 1.62
106.04 C5H4N3+ 3 106.04 0.3
107.0478 C5H5N3+ 3 107.0478 0.2
108.0245 C6H3FN+ 4 108.0244 0.52
109.0323 C6H4FN+ 4 109.0322 0.62
110.0476 C5H6N2O+ 4 110.0475 1.12
111.0553 C5H7N2O+ 4 111.0553 0.25
116.0307 C5H4F2N+ 3 116.0306 0.29
117.0322 C6H3N3+ 3 117.0321 0.83
119.0352 C5H3N4+ 4 119.0352 0.08
124.0193 C6H3FNO+ 6 124.0193 -0.14
126.0351 C6H5FNO+ 6 126.035 1.13
127.043 C6H6FNO+ 6 127.0428 1.51
128.0308 C6H4F2N+ 3 128.0306 1.38
129.0384 C6H5F2N+ 4 129.0385 -0.14
134.0588 C6H6N4+ 3 134.0587 0.5
135.0428 C6H5N3O+ 3 135.0427 0.34
135.0665 C6H7N4+ 3 135.0665 -0.05
142.0341 C6H4F2N2+ 4 142.0337 2.61
143.0415 C6H5F2N2+ 4 143.0415 0.05
144.0256 C6H4F2NO+ 6 144.0255 0.32
146.0412 C6H6F2NO+ 6 146.0412 -0.28
147.0353 C8H4FN2+ 6 147.0353 -0.35
153.0228 C5H5N4S+ 7 153.0229 -0.84
154.0338 C7H4F2N2+ 5 154.0337 0.82
173.0512 C10H6FN2+ 5 173.051 1.18
200.0618 C11H7FN3+ 4 200.0619 -0.28
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
52.0182 57923.7 8
53.0022 40456.2 5
53.0386 9182.7 1
54.0339 20814.1 2
55.0179 8234.5 1
55.0291 13107.4 1
56.0495 25050.3 3
57.0135 108016.1 15
62.0151 118427.4 16
63.0229 94947.2 13
65.026 75011.8 10
66.0213 11236.6 1
66.0338 176031.1 25
67.0291 47257.2 6
67.0416 13750.1 1
68.0243 19276.3 2
68.0495 85452.8 12
69.0447 14972.9 2
70.0213 9790.9 1
72.037 27284.3 3
75.0041 23104 3
76.0181 14427.5 2
77.0197 25253.7 3
78.0338 54441.9 7
79.0178 17504.1 2
79.0291 32533.1 4
79.0417 29244.4 4
80.0258 14794.9 2
80.0369 64426.5 9
81.0135 106791.6 15
81.0447 29270.3 4
82.0087 20169.3 2
82.0213 219923.3 31
82.0526 109471.4 15
83.0289 14235.1 2
84.0244 12780 1
89.026 213820.9 30
92.0244 20936.4 2
92.0369 29955.2 4
93.0448 122810.5 17
94.0401 27337.7 3
96.0444 11759.3 1
97.0397 81975.7 11
98.0363 42398.3 6
98.0401 10834.2 1
99.0241 27287.4 3
100.0195 16366 2
100.032 20340.9 2
101.0198 397564.8 56
102.0276 332037.9 47
104.0132 11023.6 1
106.0289 11477.3 1
106.04 41344.7 5
107.0478 180015.8 25
108.0245 221077 31
109.0323 1703111.4 243
110.0476 12030.5 1
111.0553 373337.9 53
116.0307 38975.8 5
117.0322 11788.7 1
119.0352 15829.5 2
124.0193 57539.6 8
126.0351 150113.2 21
127.043 22322.1 3
128.0308 122727.5 17
129.0384 6984158.5 999
134.0588 83461.9 11
135.0428 11886 1
135.0665 7211.6 1
142.0341 7049.8 1
143.0415 8438.3 1
144.0256 125525.4 17
146.0412 18360.3 2
147.0353 7796.7 1
153.0228 14600.1 2
154.0338 7451.1 1
173.0512 23188.4 3
200.0618 10661.5 1
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