ACCESSION: MSBNK-Eawag-EQ01127805
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03dj-7900000000-33bd2ca9de8e178678b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 2 53.0386 1.88
  61.0108 C2H5S+ 1 61.0106 3.04
  64.9787 H2O2P+ 1 64.9787 -0.02
  77.0386 C2H8NP+ 2 77.0389 -4.23
  79.0543 C6H7+ 2 79.0542 0.91
  80.9735 H2O3P+ 1 80.9736 -1.57
  91.0543 C7H7+ 2 91.0542 0.88
  93.0098 C2H6O2P+ 1 93.01 -2.32
  95.0489 C6H7O+ 1 95.0491 -2.37
  96.9508 H2O2PS+ 1 96.9508 0.06
  98.9665 H4O2PS+ 1 98.9664 1.17
  98.9842 H4O4P+ 1 98.9842 -0.03
  105.0335 C7H5O+ 2 105.0335 0.32
  106.0653 C7H8N+ 2 106.0651 1.72
  110.9667 CH4O2PS+ 1 110.9664 2.79
  112.9456 H2O3PS+ 1 112.9457 -0.5
  113.9535 H3O3PS+ 1 113.9535 0.21
  114.9613 H4O3PS+ 1 114.9613 0.1
  116.0497 C8H6N+ 2 116.0495 1.51
  130.9562 H4O4PS+ 1 130.9562 -0.36
  162.055 C9H8NO2+ 1 162.055 0.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0387 1447206.1 47
  61.0108 1080082.2 35
  64.9787 10995115 363
  77.0386 6809744.5 225
  79.0543 1250539.2 41
  80.9735 2004348.8 66
  91.0543 6139081 203
  93.0098 1927234.9 63
  95.0489 1768468.9 58
  96.9508 30207158 999
  98.9665 439731.4 14
  98.9842 2699085.8 89
  105.0335 26067052 862
  106.0653 1334177.2 44
  110.9667 1137101.4 37
  112.9456 4692682.5 155
  113.9535 14166311 468
  114.9613 22247944 735
  116.0497 3117810.5 103
  130.9562 2997087.5 99
  162.055 3198691.8 105
//