MassBank Record: EQ311505



 Parathion; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ311505
RECORD_TITLE: Parathion; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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: splash10-01vo-4900000000-c58ec980fa6b4210133c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 62.9453 PS+ 1 62.9453 -0.38 63.0228 C5H3+ 1 63.0229 -1.85 64.0307 C5H4+ 1 64.0308 -0.34 64.9787 H2O2P+ 1 64.9787 -0.65 65.0385 C5H5+ 1 65.0386 -1.18 66.0464 C5H6+ 1 66.0464 -0.78 68.0256 C4H4O+ 1 68.0257 -1.27 68.9793 C3HS+ 1 68.9793 -0.54 75.0229 C6H3+ 1 75.0229 -1.02 78.0339 C5H4N+ 1 78.0338 0.31 78.0464 C6H6+ 2 78.0464 0.36 78.9401 OPS+ 1 78.9402 -1 79.0178 C5H3O+ 2 79.0178 -0.65 80.0494 C5H6N+ 1 80.0495 -0.32 80.9734 H2O3P+ 1 80.9736 -2.06 81.0334 C5H5O+ 1 81.0335 -1.37 82.0413 C5H6O+ 2 82.0413 -0.2 84.0028 C4H4S+ 2 84.0028 -0.74 91.0542 C7H7+ 2 91.0542 -0.62 92.0255 C6H4O+ 2 92.0257 -1.26 93.0334 C6H5O+ 2 93.0335 -0.98 94.0412 C6H6O+ 2 94.0413 -0.92 95.0489 C6H7O+ 1 95.0491 -2.54 96.0027 C5H4S+ 1 96.0028 -1.8 96.9506 H2O2PS+ 1 96.9508 -1.58 97.0105 C5H5S+ 2 97.0106 -1.01 98.0183 C5H6S+ 2 98.0185 -1.45 98.9841 H4O4P+ 1 98.9842 -0.82 100.0073 C4H5OP+ 1 100.0073 0.57 105.0697 C8H9+ 2 105.0699 -1.21 107.0491 C7H7O+ 2 107.0491 -0.57 108.0028 C6H4S+ 2 108.0028 0.07 109.0106 C6H5S+ 2 109.0106 -0.44 109.0282 C6H5O2+ 2 109.0284 -1.61 110.0184 C6H6S+ 2 110.0185 -1.02 110.0361 C6H6O2+ 2 110.0362 -1.46 111.0439 C6H7O2+ 2 111.0441 -1.31 114.9612 H4O3PS+ 1 114.9613 -1.2 120.0569 C8H8O+ 2 120.057 -0.47 121.0395 C6H5N2O+ 2 121.0396 -1.15 123.0313 C6H5NO2+ 1 123.0315 -1.46 123.9976 C6H4OS+ 2 123.9977 -0.7 125.0054 C6H5OS+ 2 125.0056 -1.22 126.0132 C6H6OS+ 2 126.0134 -1.33 127.021 C6H7OS+ 2 127.0212 -1.67 128.0021 C5H5O2P+ 1 128.0022 -0.61 132.9717 H6O4PS+ 2 132.9719 -1.52 137.0166 C6H5N2S+ 2 137.0168 -1.5 138.0009 C6H4NOS+ 1 138.0008 0.5 138.9943 C6H4O2P+ 1 138.9943 -0.59 139.0085 C6H5NOS+ 1 139.0086 -1.05 140.034 C6H6NO3+ 1 140.0342 -1.28 150.0297 C6H4N3O2+ 1 150.0298 -0.42 153.9956 C6H4NO2S+ 1 153.9957 -1.14 154.9714 C6H4OPS+ 1 154.9715 -0.7 155.997 C6H5O3P+ 1 155.9971 -0.59 156.0112 C6H6NO2S+ 1 156.0114 -1.19 170.9662 C6H4O2PS+ 1 170.9664 -1.37 171.9741 C6H5O2PS+ 1 171.9742 -0.98 174.0075 C6H7O4P+ 1 174.0076 -0.79 184.9872 C6H4NO4P+ 2 184.9872 -0.46 187.969 C6H5O3PS+ 1 187.9692 -0.81 188.9767 C6H6O3PS+ 1 188.977 -1.26 189.9847 C6H7O3PS+ 1 189.9848 -0.6 198.9728 C10HNO2S+ 1 198.9723 2.91 200.9646 C6H4NO3PS+ 2 200.9644 1.13 201.006 C10H3NO4+ 1 201.0057 1.65 202.9976 C10H3O5+ 2 202.9975 0.35 204.9721 C6H6O4PS+ 1 204.9719 0.82 205.9795 C6H7O4PS+ 1 205.9797 -0.91 216.9831 C10H3NO3S+ 1 216.9828 1.27 217.9675 C6H5NO4PS+ 2 217.9671 1.51 218.9749 C6H6NO4PS+ 2 218.975 -0.53 220.0001 C10H4O6+ 2 220.0002 -0.45 221.9747 C6H7O5PS+ 1 221.9746 0.44 235.9775 C10H4O5S+ 2 235.9774 0.32 PK$NUM_PEAK: 76 PK$PEAK: m/z int. rel.int. 62.9453 29050.3 3 63.0228 16806.1 2 64.0307 36431 4 64.9787 244879.9 31 65.0385 289622.6 37 66.0464 315485 40 68.0256 9097.6 1 68.9793 13787.5 1 75.0229 262940.4 34 78.0339 34552.6 4 78.0464 10183.9 1 78.9401 12367 1 79.0178 30183.4 3 80.0494 11597.7 1 80.9734 8032.6 1 81.0334 54483.8 7 82.0413 33783.1 4 84.0028 51980.1 6 91.0542 16798 2 92.0255 244818.9 31 93.0334 34460.1 4 94.0412 7706641.8 999 95.0489 27812.6 3 96.0027 63330.9 8 96.9506 45794.8 5 97.0105 131793.6 17 98.0183 33869.3 4 98.9841 227394.8 29 100.0073 14429.5 1 105.0697 28816.2 3 107.0491 26719.4 3 108.0028 54510.1 7 109.0106 258390.8 33 109.0282 114630.2 14 110.0184 3739416.7 484 110.0361 214092.5 27 111.0439 307960.4 39 114.9612 4610207.2 597 120.0569 12325.1 1 121.0395 372192.5 48 123.0313 4548853.4 589 123.9976 91956.9 11 125.0054 610871.7 79 126.0132 189985.9 24 127.021 52804.7 6 128.0021 46129.4 5 132.9717 49915.2 6 137.0166 37410.3 4 138.0009 40301.4 5 138.9943 130550.6 16 139.0085 459206.1 59 140.034 1016385.8 131 150.0297 308328.8 39 153.9956 112128.2 14 154.9714 281216.2 36 155.997 191906.5 24 156.0112 275517.6 35 170.9662 61475.9 7 171.9741 1319739.5 171 174.0075 1104652.2 143 184.9872 43196.9 5 187.969 34446.3 4 188.9767 123317 15 189.9847 572734.4 74 198.9728 29872.6 3 200.9646 49660.1 6 201.006 10894.2 1 202.9976 163050.9 21 204.9721 32812.2 4 205.9795 87900.6 11 216.9831 10930.7 1 217.9675 13313.7 1 218.9749 158055.4 20 220.0001 84988.2 11 221.9747 14763.5 1 235.9775 284999.3 36 //

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