ACCESSION: MSBNK-Eawag-EQ01127801
RECORD_TITLE: Isoxathion; 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 11278

CH$NAME: Isoxathion
CH$NAME: diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆NO₄PS
CH$EXACT_MASS: 313.0538
CH$SMILES: CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
CH$LINK: CAS 18854-01-8
CH$LINK: CHEBI 34801
CH$LINK: KEGG C14580
CH$LINK: PUBCHEM CID:29307
CH$LINK: INCHIKEY SDMSCIWHRZJSRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27255

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341
AC$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 11.540 min

MS$FOCUSED_ION: BASE_PEAK 398.0878
MS$FOCUSED_ION: PRECURSOR_M/Z 314.061
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$SPLASH: splash10-0a4r-0970000000-0b5697cf958a34f0ae16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0335 C7H5O+ 2 105.0335 -0.33
  160.0214 C9H6NS+ 1 160.0215 -1.22
  169.0085 C4H10O3PS+ 1 169.0083 1.17
  170.0161 C4H11O3PS+ 2 170.0161 0.1
  178.0321 C9H8NOS+ 1 178.0321 -0.05
  245.0039 C9H10O4PS+ 1 245.0032 2.96
  257.9986 C9H9NO4PS+ 2 257.9984 0.57
  286.0299 C11H13NO4PS+ 1 286.0297 0.43
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  105.0335 33268840 999
  160.0214 2150353.5 64
  169.0085 1983603.5 59
  170.0161 12920161 387
  178.0321 8356410 250
  245.0039 2304679.5 69
  257.9986 14667496 440
  286.0299 30250968 908
//