ACCESSION: MSBNK-Eawag-EQ01123501
RECORD_TITLE: Dioxathion; 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 11235

CH$NAME: Dioxathion
CH$NAME: (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₆O₆P₂S₄
CH$EXACT_MASS: 456.0087
CH$SMILES: CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC
CH$IUPAC: InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3
CH$LINK: CAS 78-34-2
CH$LINK: CHEBI 81364
CH$LINK: KEGG C17877
CH$LINK: PUBCHEM CID:6531
CH$LINK: INCHIKEY VBKKVDGJXVOLNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6283

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-487
AC$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 13.229 min

MS$FOCUSED_ION: BASE_PEAK 400.1308
MS$FOCUSED_ION: PRECURSOR_M/Z 457.016
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$SPLASH: splash10-001i-0900000000-a77f97e426648d611591
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0009 C4H5O2S+ 1 117.0005 3.97
  184.985 C4H10O2PS2+ 1 184.9854 -2.38
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  117.0009 1971.1 242
  184.985 8127.9 999
//