ACCESSION: MSBNK-Eawag-EQ01135802
RECORD_TITLE: Dithiopyr; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11358

CH$NAME: Dithiopyr
CH$NAME: 3-S,5-S-dimethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆F₅NO₂S₂
CH$EXACT_MASS: 401.0543
CH$SMILES: CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC
CH$IUPAC: InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
CH$LINK: CAS 97886-45-8
CH$LINK: CHEBI 81987
CH$LINK: KEGG C18826
CH$LINK: PUBCHEM CID:91757
CH$LINK: INCHIKEY YUBJPYNSGLJZPQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82855

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-431
AC$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 12.694 min

MS$FOCUSED_ION: BASE_PEAK 334.1679
MS$FOCUSED_ION: PRECURSOR_M/Z 402.0615
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 3.11.0.1

PK$SPLASH: splash10-0udi-0009200000-5133992d5a584bfdd1f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  286.0491 C13H15FO2S2+ 3 286.0492 -0.51
  287.0566 C13H9F4NO2+ 3 287.0564 0.8
  288.0465 C13H10F4NS+ 3 288.0465 0
  296.0351 C14H9F3NOS+ 2 296.0351 -0.13
  312.0103 C11H7F5NO2S+ 2 312.0112 -2.85
  314.0462 C14H11F3NO2S+ 1 314.0457 1.42
  320.0018 C12H9F3NO2S2+ 2 320.0021 -0.99
  334.0518 C14H12F4NO2S+ 1 334.0519 -0.41
  336.0469 C14H11F5NOS+ 2 336.0476 -2.12
  340.0084 C12H10F4NO2S2+ 2 340.0084 0.14
  354.0582 C14H13F5NO2S+ 1 354.0582 0.14
  360.0151 C12H11F5NO2S2+ 2 360.0146 1.42
  382.0554 C15H16F4NO2S2+ 1 382.0553 0.15
  402.0619 C15H17F5NO2S2+ 1 402.0615 0.94
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  286.0491 1590380.9 94
  287.0566 240327.4 14
  288.0465 314992.8 18
  296.0351 1521839.9 90
  312.0103 1668508.1 99
  314.0462 1961913.2 116
  320.0018 573573.2 34
  334.0518 3117305.8 185
  336.0469 1320345.4 78
  340.0084 2079850.5 123
  354.0582 16775601 999
  360.0151 3011192.5 179
  382.0554 3196305.8 190
  402.0619 9435014 561
//