ACCESSION: MSBNK-Eawag-EQ01127806
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03dj-9300000000-1231efdbbf3e0046ffb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.15
  61.0106 C2H5S+ 1 61.0106 -1.28
  64.9787 H2O2P+ 1 64.9787 -0.02
  77.0386 C2H8NP+ 2 77.0389 -3.44
  78.9402 OPS+ 1 78.9402 -0.06
  79.054 C6H7+ 1 79.0542 -2.75
  80.9738 H2O3P+ 1 80.9736 2.39
  91.0542 C7H7+ 2 91.0542 -0.04
  95.0493 C6H7O+ 2 95.0491 1.25
  96.9508 H2O2PS+ 1 96.9508 0.38
  98.9842 H4O4P+ 1 98.9842 0.66
  106.0654 C7H8N+ 2 106.0651 2.23
  110.9666 CH4O2PS+ 1 110.9664 1.55
  112.946 H2O3PS+ 1 112.9457 2.54
  113.9536 H3O3PS+ 1 113.9535 0.88
  114.9614 H4O3PS+ 1 114.9613 0.7
  116.0495 C8H6N+ 1 116.0495 0.19
  128.9774 CH6O3PS+ 1 128.977 3.08
  130.9562 H4O4PS+ 1 130.9562 -0.13
  162.0547 C9H8NO2+ 1 162.055 -1.55
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 2039518 76
  61.0106 783981 29
  64.9787 10883963 408
  77.0386 8787108 329
  78.9402 1555519.6 58
  79.054 1551213.2 58
  80.9738 3362120.8 126
  91.0542 6604690 247
  95.0493 2498599.8 93
  96.9508 26607064 999
  98.9842 4584674.5 172
  106.0654 1139726 42
  110.9666 1000320.2 37
  112.946 2325728.2 87
  113.9536 5517386 207
  114.9614 15118218 567
  116.0495 2403932.5 90
  128.9774 599752.6 22
  130.9562 1851660.4 69
  162.0547 373490.5 14
//