ACCESSION: MSBNK-Eawag-EQ01127802
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-5c1f62ec049b90f0b696
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -1.34
  93.01 C2H6O2P+ 1 93.01 0.3
  96.9507 H2O2PS+ 1 96.9508 -0.41
  98.9841 H4O4P+ 1 98.9842 -0.88
  105.0335 C7H5O+ 2 105.0335 -0.11
  109.0047 C2H6O3P+ 1 109.0049 -2.18
  112.9459 H2O3PS+ 1 112.9457 1.53
  113.9534 H3O3PS+ 1 113.9535 -0.66
  114.9612 H4O3PS+ 1 114.9613 -1.42
  124.9821 C2H6O2PS+ 1 124.9821 0.46
  125.9899 C2H7O2PS+ 1 125.9899 -0.12
  130.9564 H4O4PS+ 1 130.9562 0.92
  135.0264 C8H7S+ 2 135.0263 1.08
  140.9769 C2H6O3PS+ 2 140.977 -0.45
  141.9849 C2H7O3PS+ 1 141.9848 0.54
  142.9927 C2H8O3PS+ 1 142.9926 0.34
  151.0215 C4H10NOPS+ 2 151.0215 0.04
  153.0131 C4H10O2PS+ 1 153.0134 -2
  160.0216 C9H6NS+ 1 160.0215 0.4
  162.0554 C9H8NO2+ 1 162.055 2.78
  169.0078 C4H10O3PS+ 2 169.0083 -2.8
  170.0162 C4H11O3PS+ 2 170.0161 0.46
  178.0323 C9H8NOS+ 1 178.0321 1.15
  187.0188 C4H12O4PS+ 2 187.0188 -0.22
  206.0634 C11H12NOS+ 1 206.0634 -0.28
  216.9721 C7H6O4PS+ 2 216.9719 0.84
  245.0037 C9H10O4PS+ 1 245.0032 2.22
  257.9987 C9H9NO4PS+ 2 257.9984 1.16
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  61.0106 1009059.8 15
  93.01 2993333.5 45
  96.9507 3008656.2 46
  98.9841 925441.5 14
  105.0335 65256580 999
  109.0047 764897.9 11
  112.9459 1800555 27
  113.9534 4722947 72
  114.9612 3996199.8 61
  124.9821 3533296 54
  125.9899 5356335.5 81
  130.9564 3255465 49
  135.0264 437564.6 6
  140.9769 4648829.5 71
  141.9849 8735083 133
  142.9927 1820459.6 27
  151.0215 1518531.6 23
  153.0131 2237179.2 34
  160.0216 3186256.2 48
  162.0554 4953547.5 75
  169.0078 2640650.8 40
  170.0162 23901130 365
  178.0323 7916143 121
  187.0188 1223843.2 18
  206.0634 979257.6 14
  216.9721 1789900.8 27
  245.0037 1183107.9 18
  257.9987 6983525 106
//