ACCESSION: MSBNK-Eawag-EQ01135801
RECORD_TITLE: Dithiopyr; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0udi-0000900000-7c0a830146637ea4f048
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  354.0568 C14H13F5NO2S+ 1 354.0582 -3.82
  382.0546 C15H16F4NO2S2+ 1 382.0553 -1.84
  402.0614 C15H17F5NO2S2+ 1 402.0615 -0.43
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  354.0568 2722819.8 38
  382.0546 717584.2 10
  402.0614 70536904 999
//