ACCESSION: MSBNK-LCSB-LU046251
RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 15; 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 462
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4004
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4003
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Penoxsulam
CH$NAME: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14F5N5O5S
CH$EXACT_MASS: 483.0636
CH$SMILES: COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12
CH$IUPAC: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
CH$LINK: CAS
219714-96-2
CH$LINK: CHEBI
81776
CH$LINK: KEGG
C18481
CH$LINK: PUBCHEM
CID:11784975
CH$LINK: INCHIKEY
SYJGKVOENHZYMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9959655
AC$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 15
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$CHROMATOGRAPHY: RETENTION_TIME 15.561 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 99.9976
MS$FOCUSED_ION: PRECURSOR_M/Z 482.0563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17216671.62207
MS$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$SPLASH: splash10-001i-0000900000-2ca3ec6633ecadbaf126
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0095 C2H2FO- 1 61.0095 -0.77
81.0158 C2H3F2O- 2 81.0157 0.13
179.0575 C4H9F4NO2- 17 179.0575 -0.03
296.0527 C12H7F3N4O2- 30 296.0527 -0.01
311.0766 C13H10F3N4O2- 18 311.0761 1.54
322.0556 C13H7F3N5O2- 31 322.0557 -0.36
353.0737 C12H12F5N5S- 13 353.0739 -0.69
386.0178 C13H7F3N5O4S- 12 386.0176 0.34
418.0943 C16H13F5N5O3- 1 418.0944 -0.21
462.0492 C16H12F4N5O5S- 1 462.0501 -1.98
467.0319 C15H10F5N5O5S- 1 467.0328 -1.94
482.056 C16H13F5N5O5S- 1 482.0563 -0.56
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
61.0095 37595.1 3
81.0158 73221.3 6
179.0575 230849.8 20
296.0527 36461.5 3
311.0766 36194.2 3
322.0556 91789.9 8
353.0737 23671.7 2
386.0178 114064.2 10
418.0943 199727.1 17
462.0492 36453.5 3
467.0319 47754.7 4
482.056 11300687 999
//
