ACCESSION: MSBNK-Eawag-EQ00410204
RECORD_TITLE: Penoxsulam; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00ke-0900000000-40344170af577fb43e48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.75
  70.0287 C3H4NO+ 1 70.0287 -0.97
  81.0446 C4H5N2+ 1 81.0447 -1.18
  95.0604 C5H7N2+ 2 95.0604 0.46
  97.0399 C4H5N2O+ 1 97.0396 2.32
  106.04 C2H6F4+ 2 106.04 0.23
  107.024 C5H3N2O+ 2 107.024 0.07
  109.0399 C5H5N2O+ 2 109.0396 2.01
  111.0556 C5H7N2O+ 2 111.0553 2.92
  124.0268 C5H4N2O2+ 2 124.0267 0.36
  124.0614 FH11NO5+ 3 124.0616 -1.4
  125.0351 F3H8N2S+ 3 125.0355 -2.92
  125.0461 CH7F4NO+ 2 125.0458 1.94
  137.0459 C2H7F4NO+ 2 137.0458 0.26
  152.0448 C6H7F3O+ 4 152.0444 2.69
  152.0572 C2H7FN5O2+ 3 152.0578 -4.06
  165.0644 C6H7N5O+ 4 165.0645 -0.5
  166.0724 C3H10F4N2O+ 4 166.0724 0.11
  180.0516 C6H6N5O2+ 4 180.0516 0.06
  194.0672 C7H8N5O2+ 4 194.0673 -0.46
  195.075 CH15N4O5S+ 4 195.0758 -3.73
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0495 339950.8 16
  70.0287 986512.2 49
  81.0446 1346244.5 67
  95.0604 1072000.4 53
  97.0399 1183356.1 59
  106.04 2927478.8 146
  107.024 792825.2 39
  109.0399 850197.8 42
  111.0556 1283536.5 64
  124.0268 6163074.5 307
  124.0614 343334.4 17
  125.0351 1028995.2 51
  125.0461 552389.4 27
  137.0459 517440.5 25
  152.0448 6591687.5 329
  152.0572 1019690.7 50
  165.0644 5270791.5 263
  166.0724 8717962 435
  180.0516 3768390.2 188
  194.0672 15595096 778
  195.075 20015134 999
//
