MassBank Record: EQ311502



 Parathion; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ311502
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3115

CH$NAME: Parathion CH$NAME: diethoxy-(4-nitrophenoxy)-sulfanylidene-$l^{5}-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H14NO5PS CH$EXACT_MASS: 291.03303 CH$SMILES: S=P(Oc1ccc(cc1)[N+]([O-])=O)(OCC)OCC CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: CHEBI 27928 CH$LINK: HMDB HMDB01355 CH$LINK: KEGG C06604 CH$LINK: PUBCHEM CID:991 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13844817 CH$LINK: COMPTOX DTXSID7021100
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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 35000 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 12.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.0402 MS$FOCUSED_ION: PRECURSOR_M/Z 292.0403 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-0190000000-af44a385ea22b6326819 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0494 C6H6N+ 1 92.0495 -0.71 94.0411 C6H6O+ 1 94.0413 -2.3 96.9506 H2O2PS+ 1 96.9508 -1.48 108.0443 C6H6NO+ 1 108.0444 -0.46 110.0183 C6H6S+ 2 110.0185 -1.48 114.9612 H4O3PS+ 1 114.9613 -1.37 123.0312 C6H5NO2+ 1 123.0315 -1.87 126.0133 C6H6OS+ 2 126.0134 -0.69 138.0007 C6H4NOS+ 1 138.0008 -0.73 139.0085 C6H5NOS+ 1 139.0086 -0.84 140.034 C6H6NO3+ 1 140.0342 -1.35 156.0112 C6H6NO2S+ 1 156.0114 -1.13 171.9743 C6H5O2PS+ 1 171.9742 0.07 174.0079 C6H7O4P+ 1 174.0076 1.46 189.9847 C6H7O3PS+ 1 189.9848 -0.65 205.9798 C6H7O4PS+ 1 205.9797 0.64 217.9667 C10H2O4S+ 2 217.9668 -0.65 218.975 C6H6NO4PS+ 2 218.975 0.24 220.0004 C6H7NO6P+ 2 220.0005 -0.68 235.9775 C10H4O5S+ 2 235.9774 0.53 253.9881 C6H9NO6PS+ 2 253.9883 -0.59 264.0088 C8H11NO5PS+ 1 264.009 -0.97 292.0403 C10H15NO5PS+ 1 292.0403 -0.09 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 92.0494 60041.5 2 94.0411 415808.6 14 96.9506 43437 1 108.0443 36022.8 1 110.0183 271819.6 9 114.9612 719751.8 25 123.0312 548936 19 126.0133 36479.9 1 138.0007 58989.5 2 139.0085 47054.8 1 140.034 1834920.4 65 156.0112 1160974 41 171.9743 39671.8 1 174.0079 54215.1 1 189.9847 1465020.9 52 205.9798 30854.7 1 217.9667 45839.9 1 218.975 177126.3 6 220.0004 108378.2 3 235.9775 28021815.5 999 253.9881 1766538.2 62 264.0088 954007.4 34 292.0403 41177.2 1 //

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