ACCESSION: MSBNK-Eawag-EQ01121207
RECORD_TITLE: Cadusafos; LC-ESI-QFT; MS2; CE: 120%; 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 11212

CH$NAME: Cadusafos
CH$NAME: 2-[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₃O₂PS₂
CH$EXACT_MASS: 270.0877
CH$SMILES: CCC(C)SP(=O)(OCC)SC(C)CC
CH$IUPAC: InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3
CH$LINK: CAS 95465-99-9
CH$LINK: CHEBI 38588
CH$LINK: KEGG C18395
CH$LINK: PUBCHEM CID:91752
CH$LINK: INCHIKEY KXRPCFINVWWFHQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82850

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298
AC$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 12.037 min

MS$FOCUSED_ION: BASE_PEAK 271.0949
MS$FOCUSED_ION: PRECURSOR_M/Z 271.095
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$SPLASH: splash10-0002-9000000000-cf509a14157ccbbe86c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.23
  64.9787 H2O2P+ 1 64.9787 -0.04
  78.9402 OPS+ 1 78.9402 -0.57
  94.9173 PS2+ 1 94.9174 -0.7
  96.9507 H2O2PS+ 1 96.9508 -0.15
  110.9664 CH4O2PS+ 1 110.9664 -0.15
  112.9279 H2OPS2+ 1 112.9279 -0.24
  130.9383 H4O2PS2+ 1 130.9385 -1.06
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0698 3493202 18
  64.9787 31323506 164
  78.9402 30972824 163
  94.9173 25104770 132
  96.9507 189762800 999
  110.9664 7595044 39
  112.9279 10300186 54
  130.9383 2103078.2 11
//