ACCESSION: MSBNK-LCSB-LU030402
RECORD_TITLE: Flumetsulam; LC-ESI-QFT; MS2; CE: 30; 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 6616
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6611
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10331218.375
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$SPLASH: splash10-004i-0912000000-85a6e4aaa0395d79079c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0134 C3H2F+ 1 57.0135 -1.7
  77.0197 C3H3F2+ 1 77.0197 -0.8
  82.0287 C4H4NO+ 2 82.0287 -0.22
  84.0244 C4H3FN+ 3 84.0244 -0.05
  93.0449 C5H5N2+ 3 93.0447 1.58
  104.0306 C4H4F2N+ 3 104.0306 -0.72
  106.0397 C5H4N3+ 3 106.04 -2.29
  112.0193 C5H3FNO+ 5 112.0193 0.17
  114.999 C5HF2O+ 2 114.999 0.04
  124.0507 C5H6N3O+ 3 124.0505 1.27
  128.0307 C6H4F2N+ 4 128.0306 0.9
  129.0384 C6H5F2N+ 4 129.0385 -0.5
  132.0256 C5H4F2NO+ 5 132.0255 0.34
  134.0587 C6H6N4+ 3 134.0587 -0.3
  135.0427 C6H5N3O+ 3 135.0427 0.11
  135.0665 C6H7N4+ 3 135.0665 0.18
  136.0505 C6H6N3O+ 3 136.0505 -0.21
  143.0421 C6H5F2N2+ 3 143.0415 3.89
  144.0255 C6H4F2NO+ 6 144.0255 0
  145.0333 C6H5F2NO+ 6 145.0334 -0.4
  146.0414 C6H6F2NO+ 7 146.0412 1.5
  151.0615 C6H7N4O+ 3 151.0614 0.39
  153.023 C5H5N4S+ 7 153.0229 0.06
  182.0257 C6H6N4OS+ 7 182.0257 -0.03
  183.0335 C6H7N4OS+ 7 183.0335 -0.26
  191.9925 C6H4F2NO2S+ 5 191.9925 0.01
  197.013 C6H5N4O2S+ 6 197.0128 1.03
  201.0701 C11H8FN3+ 2 201.0697 2.1
  215.0233 C9H2FN5O+ 6 215.0238 -2.25
  222.0779 C12H8N5+ 3 222.0774 2.18
  242.0836 C12H9FN5+ 2 242.0836 -0.31
  262.0899 C12H10F2N5+ 1 262.0899 -0.1
  306.0461 C12H9FN5O2S+ 1 306.0456 1.95
  326.0518 C12H10F2N5O2S+ 1 326.0518 0.06
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.0134 14052.4 1
  77.0197 11704.2 1
  82.0287 11039 1
  84.0244 121586.7 15
  93.0449 8140.5 1
  104.0306 23539 3
  106.0397 17248 2
  112.0193 10679.3 1
  114.999 14681.7 1
  124.0507 8663.9 1
  128.0307 176892.2 22
  129.0384 7825484.5 999
  132.0256 9747.9 1
  134.0587 116186.6 14
  135.0427 16516.7 2
  135.0665 91902.4 11
  136.0505 19490.3 2
  143.0421 12308.1 1
  144.0255 311834.7 39
  145.0333 65666.1 8
  146.0414 28427.9 3
  151.0615 8733.6 1
  153.023 27211 3
  182.0257 216917.6 27
  183.0335 44087.9 5
  191.9925 556391.3 71
  197.013 42608.8 5
  201.0701 8307.1 1
  215.0233 214424.9 27
  222.0779 7834.7 1
  242.0836 162673.7 20
  262.0899 941976.8 120
  306.0461 9665.5 1
  326.0518 2665964.2 340
//