MassBank Record: EQ311501



 Parathion; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ311501
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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: splash10-01p9-0090000000-fe8742077ddcdaa84280 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.0306 C6H4+ 1 76.0308 -1.47 94.0412 C6H6O+ 2 94.0413 -0.81 96.9505 H2O2PS+ 1 96.9508 -2.3 110.0184 C6H6S+ 2 110.0185 -0.75 114.9612 H4O3PS+ 1 114.9613 -0.85 139.026 C6H5NO3+ 1 139.0264 -2.62 140.0339 C6H6NO3+ 1 140.0342 -2.64 156.0111 C6H6NO2S+ 1 156.0114 -1.77 189.9845 C6H7O3PS+ 1 189.9848 -1.44 235.9775 C10H4O5S+ 2 235.9774 0.57 253.9882 C6H9NO6PS+ 2 253.9883 -0.36 264.0088 C8H11NO5PS+ 1 264.009 -0.86 268.0034 C7H11NO6PS+ 2 268.0039 -1.94 282.0192 C8H13NO6PS+ 2 282.0196 -1.28 292.04 C10H15NO5PS+ 1 292.0403 -0.98 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 76.0306 21769.7 1 94.0412 89176.2 4 96.9505 40853.8 2 110.0184 33420.2 1 114.9612 55642 2 139.026 29314.7 1 140.0339 115029.3 6 156.0111 70323.8 3 189.9845 94624.7 5 235.9775 18691632.7 999 253.9882 944393.4 50 264.0088 11887035.8 635 268.0034 34816.5 1 282.0192 83103.7 4 292.04 5087573 271 //

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