ACCESSION: MSBNK-Eawag-EQ01127807
RECORD_TITLE: Isoxathion; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-01r2-9100000000-9d2db1715449b3011ec5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.78
  53.0386 C4H5+ 1 53.0386 -0.06
  64.9787 H2O2P+ 1 64.9787 -0.13
  65.0385 C5H5+ 1 65.0386 -1.09
  77.0386 C2H8NP+ 2 77.0389 -4.13
  78.9402 OPS+ 1 78.9402 0.03
  79.0542 C6H7+ 2 79.0542 -0.44
  80.9736 H2O3P+ 1 80.9736 0.31
  91.0542 C7H7+ 2 91.0542 -0.12
  95.049 C6H7O+ 2 95.0491 -1.16
  96.9507 H2O2PS+ 1 96.9508 -0.17
  98.9842 H4O4P+ 1 98.9842 -0.11
  110.9665 CH4O2PS+ 1 110.9664 0.86
  113.9537 H3O3PS+ 1 113.9535 1.54
  114.9614 H4O3PS+ 1 114.9613 0.7
  116.0495 C8H6N+ 1 116.0495 0.19
  117.0576 C8H7N+ 2 117.0573 2.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.023 2034699 80
  53.0386 3073105 121
  64.9787 17445082 691
  65.0385 2189053.8 86
  77.0386 12898621 511
  78.9402 6452030.5 255
  79.0542 1802372.5 71
  80.9736 5819617.5 230
  91.0542 6619560.5 262
  95.049 3049352 120
  96.9507 25214804 999
  98.9842 8644318 342
  110.9665 1011827 40
  113.9537 1718691.6 68
  114.9614 9947175 394
  116.0495 2418777 95
  117.0576 383436.3 15
//