ACCESSION: MSBNK-LCSB-LU030404
RECORD_TITLE: Flumetsulam; LC-ESI-QFT; MS2; CE: 60; 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 6624
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6622
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9424058.625
MS$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$SPLASH: splash10-004i-0900000000-99c80533b9f6ef8ddcf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 -0.63
65.026 C4H3N+ 1 65.026 -0.61
66.0338 C4H4N+ 1 66.0338 -0.55
67.029 C3H3N2+ 1 67.0291 -0.68
68.0494 C4H6N+ 1 68.0495 -0.76
79.0291 C4H3N2+ 2 79.0291 -0.3
80.0369 C4H4N2+ 2 80.0369 -0.32
81.0447 C4H5N2+ 2 81.0447 -0.09
82.0214 C5H3F+ 3 82.0213 0.55
82.0525 C4H6N2+ 2 82.0525 -0.11
84.0244 C4H3FN+ 3 84.0244 0.04
89.026 C6H3N+ 3 89.026 -0.53
92.0369 C5H4N2+ 3 92.0369 -0.5
93.0447 C5H5N2+ 3 93.0447 0.27
94.04 C4H4N3+ 3 94.04 -0.01
97.0397 C4H5N2O+ 3 97.0396 0.53
101.0197 C5H3F2+ 1 101.0197 -0.06
102.0275 C5H4F2+ 1 102.0276 -0.09
104.0306 C4H4F2N+ 2 104.0306 0.16
106.04 C5H4N3+ 3 106.04 -0.06
107.0478 C5H5N3+ 3 107.0478 0.05
108.0244 C6H3FN+ 4 108.0244 -0.47
108.0318 C5H4N2O+ 4 108.0318 0.14
109.0323 C6H4FN+ 4 109.0322 0.2
109.0635 C5H7N3+ 3 109.0634 0.83
111.0553 C5H7N2O+ 4 111.0553 0.04
112.0194 C5H3FNO+ 5 112.0193 0.65
114.999 C5HF2O+ 2 114.999 -0.29
124.0507 C5H6N3O+ 3 124.0505 1.58
126.0351 C6H5FNO+ 5 126.035 1.07
128.0308 C6H4F2N+ 3 128.0306 1.5
129.0384 C6H5F2N+ 4 129.0385 -0.62
132.0256 C5H4F2NO+ 5 132.0255 0.34
134.0587 C6H6N4+ 3 134.0587 -0.07
135.0427 C6H5N3O+ 3 135.0427 -0.23
135.0665 C6H7N4+ 3 135.0665 0.18
143.0416 C6H5F2N2+ 5 143.0415 0.8
144.0256 C6H4F2NO+ 6 144.0255 0.11
145.0332 C6H5F2NO+ 5 145.0334 -1.14
146.0413 C6H6F2NO+ 7 146.0412 0.77
153.0229 C5H5N4S+ 7 153.0229 -0.34
154.0335 C7H4F2N2+ 4 154.0337 -1.06
155.0151 C5H5N3OS+ 6 155.0148 1.91
165.0462 C8H6FN2O+ 8 165.0459 2.17
170.0522 C7H6F2N3+ 5 170.0524 -1.21
173.0512 C10H6FN2+ 5 173.051 1.26
182.0255 C6H6N4OS+ 7 182.0257 -1.03
197.0129 C6H5N4O2S+ 6 197.0128 0.57
200.062 C11H7FN3+ 4 200.0619 0.71
201.0697 C11H8FN3+ 2 201.0697 0.36
215.0727 C11H8FN4+ 2 215.0728 -0.17
220.068 C11H8F2N3+ 2 220.0681 -0.58
242.0833 C12H9FN5+ 3 242.0836 -1.63
262.0896 C12H10F2N5+ 1 262.0899 -1.15
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
57.0135 23703.4 2
65.026 10530 1
66.0338 52608.6 5
67.029 11969.9 1
68.0494 50261.6 4
79.0291 13393.7 1
80.0369 10483.1 1
81.0447 16215.8 1
82.0214 11321.2 1
82.0525 54887.8 5
84.0244 101815.1 9
89.026 13017.6 1
92.0369 11735.5 1
93.0447 64072.3 6
94.04 17995.9 1
97.0397 83021.7 8
101.0197 101486.6 9
102.0275 34995.7 3
104.0306 16928.1 1
106.04 112421.9 10
107.0478 149486.2 14
108.0244 72643.3 7
108.0318 10594.9 1
109.0323 146747.9 14
109.0635 42467.4 4
111.0553 234539.6 22
112.0194 11923.1 1
114.999 11257.1 1
124.0507 32462.6 3
126.0351 136342.3 13
128.0308 414320.4 39
129.0384 10351412 999
132.0256 10585 1
134.0587 471579.5 45
135.0427 128592.5 12
135.0665 37438 3
143.0416 34957.6 3
144.0256 397891.3 38
145.0332 22920.5 2
146.0413 58675 5
153.0229 75076.2 7
154.0335 10645.8 1
155.0151 21433.2 2
165.0462 14850.2 1
170.0522 14506.1 1
173.0512 16606.1 1
182.0255 29627.6 2
197.0129 13222 1
200.062 25290.2 2
201.0697 53099.8 5
215.0727 24851.2 2
220.068 11363.3 1
242.0833 19323.6 1
262.0896 23146.8 2
//
