ACCESSION: MSBNK-Eawag-EQ01127804
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-08fr-4900000000-ed934f1ed75ea3974137
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0105 C2H5S+ 1 61.0106 -2.65
  64.9787 H2O2P+ 1 64.9787 -0.02
  77.0387 C2H8NP+ 2 77.0389 -2.55
  80.9737 H2O3P+ 1 80.9736 0.6
  91.0543 C7H7+ 2 91.0542 0.72
  93.0099 C2H6O2P+ 1 93.01 -1.18
  95.0493 C6H7O+ 2 95.0491 1.33
  96.9507 H2O2PS+ 1 96.9508 -0.25
  98.9841 H4O4P+ 1 98.9842 -0.88
  105.0335 C7H5O+ 2 105.0335 -0.11
  106.0651 C7H8N+ 1 106.0651 -0.22
  110.9667 CH4O2PS+ 1 110.9664 2.17
  112.9456 H2O3PS+ 1 112.9457 -0.84
  113.9535 H3O3PS+ 1 113.9535 0.21
  114.9614 H4O3PS+ 1 114.9613 0.23
  116.0499 C8H6N+ 2 116.0495 3.28
  124.9821 C2H6O2PS+ 1 124.9821 0.58
  125.9901 C2H7O2PS+ 1 125.9899 1.39
  130.9563 H4O4PS+ 1 130.9562 0.1
  137.006 C3H8NOPS+ 2 137.0059 0.68
  140.9766 C2H6O3PS+ 2 140.977 -2.61
  142.9926 C2H8O3PS+ 2 142.9926 -0.51
  151.0215 C4H10NOPS+ 2 151.0215 0.14
  162.055 C9H8NO2+ 1 162.055 0.34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  61.0105 1625622.4 37
  64.9787 7491165 174
  77.0387 3682485.5 85
  80.9737 865995.2 20
  91.0543 3649317 85
  93.0099 5641399 131
  95.0493 963351.5 22
  96.9507 29811504 694
  98.9841 1577389.2 36
  105.0335 42861432 999
  106.0651 1093260.9 25
  110.9667 958735.3 22
  112.9456 7195903 167
  113.9535 22807020 531
  114.9614 22419996 522
  116.0499 1947784.5 45
  124.9821 1578806.6 36
  125.9901 1124289.2 26
  130.9563 5061620.5 117
  137.006 446862 10
  140.9766 436910.5 10
  142.9926 1890544 44
  151.0215 1143955.9 26
  162.055 8987033 209
//