MassBank Record: EQ311503



 Parathion; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ311503
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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: splash10-000l-1940000000-218556da13b43e16e2bf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.9786 H2O2P+ 1 64.9787 -0.81 65.0384 C5H5+ 1 65.0386 -3.18 66.0464 C5H6+ 1 66.0464 -0.63 75.0228 C6H3+ 1 75.0229 -1.42 78.0338 C5H4N+ 1 78.0338 0.06 80.0494 C5H6N+ 1 80.0495 -0.32 80.9733 H2O3P+ 1 80.9736 -3.17 92.0494 C6H6N+ 1 92.0495 -1.15 94.0412 C6H6O+ 2 94.0413 -0.92 96.9507 H2O2PS+ 1 96.9508 -0.45 97.0108 C5H5S+ 2 97.0106 1.57 98.0059 C4H4NS+ 1 98.0059 0.24 98.0183 C5H6S+ 2 98.0185 -1.25 98.9842 H4O4P+ 1 98.9842 -0.02 105.0698 C8H9+ 2 105.0699 -0.83 108.0025 C6H4S+ 1 108.0028 -2.8 108.0444 C6H6NO+ 1 108.0444 0.37 109.0104 C6H5S+ 1 109.0106 -2.45 110.0184 C6H6S+ 2 110.0185 -1.02 111.0439 C6H7O2+ 2 111.0441 -1.76 114.9612 H4O3PS+ 1 114.9613 -1.03 121.0396 C6H5N2O+ 2 121.0396 -0.49 122.0235 C6H4NO2+ 1 122.0237 -0.94 123.0313 C6H5NO2+ 1 123.0315 -1.3 123.9974 C6H4OS+ 1 123.9977 -2.88 125.0054 C6H5OS+ 2 125.0056 -0.98 126.0132 C6H6OS+ 2 126.0134 -1.17 127.0211 C6H7OS+ 2 127.0212 -0.73 132.9718 H6O4PS+ 2 132.9719 -1 137.0165 C6H5N2S+ 2 137.0168 -2.16 138.0007 C6H4NOS+ 1 138.0008 -0.95 139.0085 C6H5NOS+ 1 139.0086 -1.05 140.0341 C6H6NO3+ 1 140.0342 -1.14 150.0298 C6H4N3O2+ 2 150.0298 -0.22 153.9956 C6H4NO2S+ 1 153.9957 -0.62 156.0112 C6H6NO2S+ 1 156.0114 -0.93 171.9741 C6H5O2PS+ 1 171.9742 -1.04 174.0076 C6H7O4P+ 1 174.0076 -0.5 174.0219 C6H8NO3S+ 1 174.0219 -0.18 184.9878 C6H4NO4P+ 2 184.9872 2.89 187.9693 C6H5O3PS+ 1 187.9692 0.94 188.9769 C6H6O3PS+ 1 188.977 -0.2 189.9847 C6H7O3PS+ 1 189.9848 -0.6 200.9644 C6H4NO3PS+ 2 200.9644 -0.11 202.9976 C10H3O5+ 2 202.9975 0.59 204.9717 C6H6O4PS+ 1 204.9719 -1.18 205.9795 C6H7O4PS+ 1 205.9797 -1.11 216.9828 C10H3NO3S+ 1 216.9828 -0.16 217.9672 C6H5NO4PS+ 2 217.9671 0.22 218.9749 C6H6NO4PS+ 2 218.975 -0.21 220.0004 C10H4O6+ 2 220.0002 0.59 221.9749 C6H7O5PS+ 1 221.9746 1.25 253.9881 C6H9NO6PS+ 2 253.9883 -0.48 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 64.9786 44080.3 5 65.0384 58607.4 6 66.0464 38886.1 4 75.0228 16117.7 1 78.0338 38258.3 4 80.0494 26375.4 3 80.9733 25975.1 3 92.0494 91777.5 10 94.0412 3385917.8 403 96.9507 38258.9 4 97.0108 10365.8 1 98.0059 31864.7 3 98.0183 8800.8 1 98.9842 83159.1 9 105.0698 40200.6 4 108.0025 13139.3 1 108.0444 54175.3 6 109.0104 46262.2 5 110.0184 2218871.5 264 111.0439 29593.2 3 114.9612 3098406.7 369 121.0396 42193.5 5 122.0235 12873.1 1 123.0313 2548495.4 304 123.9974 16667.2 1 125.0054 198629.6 23 126.0132 189161.2 22 127.0211 10756.4 1 132.9718 49630.8 5 137.0165 11314 1 138.0007 143620 17 139.0085 253126.8 30 140.0341 3986827.9 475 150.0298 57958.1 6 153.9956 148455.8 17 156.0112 2166620.4 258 171.9741 419814.9 50 174.0076 632113.6 75 174.0219 36380.1 4 184.9878 10166.2 1 187.9693 75627.1 9 188.9769 142156.6 16 189.9847 2750115.2 328 200.9644 14232.3 1 202.9976 30105.6 3 204.9717 61237.1 7 205.9795 179107.8 21 216.9828 54631.3 6 217.9672 110141.8 13 218.9749 569397.3 67 220.0004 351452.2 41 221.9749 30319 3 235.9776 8373741.573 999 253.9881 556469.4 66 //

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