ACCESSION: MSBNK-Eawag-EQ00410203
RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-515
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 6.431 min
MS$FOCUSED_ION: BASE_PEAK 484.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 484.0709
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$SPLASH: splash10-0002-0900000000-50aac00f8e07d0ed84ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0268 C5H4N2O2+ 2 124.0267 0.23
  124.0507 C2H8F4O+ 2 124.0506 1.03
  136.0619 C2H8F4N2+ 3 136.0618 0.52
  139.0501 C6H7N2O2+ 2 139.0502 -0.57
  165.0645 C6H7N5O+ 4 165.0645 -0.32
  177.0641 CH14F3NO3S+ 4 177.0641 0.18
  180.0515 C6H6N5O2+ 4 180.0516 -0.36
  194.0672 C7H8N5O2+ 4 194.0673 -0.3
  195.0751 CH15N4O5S+ 4 195.0758 -3.57
  258.0292 C7H8N5O4S+ 10 258.0292 0.03
  326.0891 C10H15F3N5O2S+ 7 326.0893 -0.54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  124.0268 3646086.2 65
  124.0507 1300002.8 23
  136.0619 1975314.6 35
  139.0501 6599756 118
  165.0645 2453787.2 43
  177.0641 1107261 19
  180.0515 2177835.8 38
  194.0672 11059013 197
  195.0751 55826768 999
  258.0292 685664.8 12
  326.0891 3525923.2 63
//
