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MassBank Record: MSBNK-LCSB-LU030455

Flumetsulam; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU030455
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 3122
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3119
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 NEGATIVE
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 12.564 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 324.0373
MS$FOCUSED_ION: PRECURSOR_M/Z 324.0372
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7849423.104492
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$SPLASH: splash10-0159-9400000000-61646073b9c84785ce09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0193 C4H2N- 1 64.0193 -0.29
  65.0146 C3HN2- 1 65.0145 0.93
  66.0098 C2N3- 1 66.0098 0.15
  67.0302 C3H3N2- 1 67.0302 -0.02
  81.0458 C4H5N2- 2 81.0458 -0.3
  90.0098 C4N3- 3 90.0098 0.64
  91.0302 C5H3N2- 3 91.0302 0.28
  92.0254 C4H2N3- 3 92.0254 0.14
  93.0147 C6H2F- 3 93.0146 0.72
  106.0411 C5H4N3- 3 106.0411 0.37
  133.052 C6H5N4- 3 133.052 0.11
  153.027 C7H3F2N2- 5 153.027 0.4
  160.0315 C8H3FN3- 6 160.0316 -1.06
  174.0345 C8H3FN4- 5 174.0347 -1.17
  175.0428 C8H4FN4- 4 175.0425 1.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  64.0193 68391.9 22
  65.0146 39134.2 13
  66.0098 2977988.8 999
  67.0302 32665.2 10
  81.0458 6177 2
  90.0098 3450.1 1
  91.0302 904882.2 303
  92.0254 97180 32
  93.0147 5359.9 1
  106.0411 8446.8 2
  133.052 1964021 658
  153.027 96828.4 32
  160.0315 3903.3 1
  174.0345 7713.2 2
  175.0428 5200.7 1
//

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