ACCESSION: MSBNK-LCSB-LU030454
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 3120
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3118
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.564 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8420995.527344
MS$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$SPLASH: splash10-001i-5900000000-dc21cb4937cb41222aee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0193 C4H2N- 1 64.0193 -0.05
65.0145 C3HN2- 1 65.0145 -0.12
66.0098 C2N3- 1 66.0098 0.15
67.0302 C3H3N2- 1 67.0302 0.21
91.0302 C5H3N2- 3 91.0302 0.28
92.0254 C4H2N3- 3 92.0254 0.14
106.0412 C5H4N3- 3 106.0411 1.09
133.052 C6H5N4- 3 133.052 0.11
153.027 C7H3F2N2- 5 153.027 -0.1
174.0348 C8H3FN4- 5 174.0347 0.49
175.0426 C8H4FN4- 4 175.0425 0.33
239.0613 C12H6FN5- 2 239.0613 0.14
240.0692 C12H7FN5- 2 240.0691 0.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
64.0193 37436.1 8
65.0145 42815.4 9
66.0098 1814069.4 423
67.0302 27622.3 6
91.0302 844144.8 196
92.0254 112915.1 26
106.0412 12536.5 2
133.052 4283099 999
153.027 105566 24
174.0348 16117.3 3
175.0426 16142.7 3
239.0613 4960.6 1
240.0692 10030.3 2
//
