ACCESSION: MSBNK-Eawag-EQ00410252
RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4102
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$COMPOUND_CLASS: N/A
CH$FORMULA: C16H14F5N5O5S
CH$EXACT_MASS: 483.0635806
CH$SMILES: COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC
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: Exploris 240 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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.420 min
MS$FOCUSED_ION: BASE_PEAK 482.0567
MS$FOCUSED_ION: PRECURSOR_M/Z 482.0563
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-001i-1201900000-7afe5caf1aab6f2e5d25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0096 C2H2FO- 1 61.0095 0.99
  81.0158 C2H3F2O- 1 81.0157 0.44
  179.0578 C4H9F4NO2- 7 179.0575 1.47
  205.0282 C9H5F4O- 7 205.0282 0.2
  221.9844 C9HFNO5- 7 221.9844 -0.17
  353.075 C11H11F4N5O4- 8 353.0753 -0.8
  386.0182 C10H8F4N5O5S- 4 386.0188 -1.44
  452.0102 C14H7F5N5O5S- 1 452.0094 1.82
  482.0569 C16H13F5N5O5S- 1 482.0563 1.32
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  61.0096 4719763 127
  81.0158 3709046.8 100
  179.0578 9699473 262
  205.0282 576673.5 15
  221.9844 1492764.5 40
  353.075 1608176 43
  386.0182 4682523 126
  452.0102 3524393.5 95
  482.0569 36899252 999
//
