ACCESSION: MSBNK-Eawag-EQ01127803
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0bt9-2900000000-dd20f1c8a99a11eaf658
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0106 C2H5S+ 1 61.0106 -0.53
64.9788 H2O2P+ 1 64.9787 1.04
77.0388 C2H8NP+ 2 77.0389 -1.46
91.0541 C7H7+ 1 91.0542 -1.63
93.01 C2H6O2P+ 1 93.01 0.14
96.9508 H2O2PS+ 1 96.9508 0.14
98.9666 H4O2PS+ 1 98.9664 2.1
98.9843 H4O4P+ 1 98.9842 0.97
105.0335 C7H5O+ 2 105.0335 0.1
110.9662 CH4O2PS+ 1 110.9664 -2.3
112.9457 H2O3PS+ 1 112.9457 0.17
113.9536 H3O3PS+ 1 113.9535 0.47
114.9613 H4O3PS+ 1 114.9613 0.1
116.0494 C8H6N+ 1 116.0495 -0.33
124.9821 C2H6O2PS+ 1 124.9821 -0.03
125.99 C2H7O2PS+ 1 125.9899 0.66
130.9564 H4O4PS+ 1 130.9562 0.92
140.9769 C2H6O3PS+ 2 140.977 -0.34
141.9847 C2H7O3PS+ 2 141.9848 -0.64
142.9927 C2H8O3PS+ 1 142.9926 0.24
160.0215 C9H6NS+ 1 160.0215 -0.46
162.0552 C9H8NO2+ 1 162.055 1.56
170.016 C4H11O3PS+ 2 170.0161 -0.53
178.0323 C9H8NOS+ 1 178.0321 0.97
216.9719 C7H6O4PS+ 2 216.9719 0.14
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
61.0106 1148530 24
64.9788 2842134 59
77.0388 756004.1 15
91.0541 783511.8 16
93.01 5624964.5 118
96.9508 13842378 290
98.9666 637769 13
98.9843 1430205 30
105.0335 47609456 999
110.9662 441223.1 9
112.9457 5943938 124
113.9536 16322924 342
114.9613 10554229 221
116.0494 890666.2 18
124.9821 4407947 92
125.99 4018888 84
130.9564 3792804.2 79
140.9769 1874022.6 39
141.9847 5845456 122
142.9927 3494646.5 73
160.0215 818143.9 17
162.0552 8872282 186
170.016 2059412.1 43
178.0323 2750559.5 57
216.9719 714326.3 14
//
