MassBank Record: SM848103



 Parathion-methyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM848103
RECORD_TITLE: Parathion-methyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8481

CH$NAME: Parathion-methyl CH$NAME: dimethoxy-(4-nitrophenoxy)-sulfanylidene-$l^{5}-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H10NO5PS CH$EXACT_MASS: 263.00173 CH$SMILES: COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: CHEBI 38746 CH$LINK: KEGG C14228 CH$LINK: PUBCHEM CID:4130 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3987
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.968 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 196.0028 MS$FOCUSED_ION: PRECURSOR_M/Z 264.009 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 2.3.1
PK$SPLASH: splash10-024m-0950000000-b37490e472102dbf68f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.9849 CH3O2S+ 1 78.9848 1.43 78.9944 CH4O2P+ 1 78.9943 0.83 92.0257 C6H4O+ 2 92.0257 0.07 95.0494 C2H10NOP+ 2 95.0495 -0.83 108.0444 C6H6NO+ 1 108.0444 0.23 122.0601 C7H8NO+ 1 122.06 0.71 123.0317 C6H5NO2+ 2 123.0315 1.39 123.0679 C7H9NO+ 1 123.0679 0.64 123.9979 C6H4OS+ 2 123.9977 1.22 124.9822 C2H6O2PS+ 1 124.9821 1.34 127.0156 C2H8O4P+ 1 127.0155 0.75 138.0008 C6H4NOS+ 1 138.0008 0.16 139.009 C6H5NOS+ 1 139.0086 2.44 141.9849 C2H7O3PS+ 1 141.9848 0.46 142.9927 C2H8O3PS+ 1 142.9926 0.61 150.03 C6H4N3O2+ 2 150.0298 1.14 153.9638 C6H3OPS+ 1 153.9637 0.74 154.9715 C6H4OPS+ 1 154.9715 -0.03 157.0083 C3H10O3PS+ 1 157.0083 0.14 185.9899 C7H7O2PS+ 1 185.9899 -0.05 199.9569 C6H3NO3PS+ 1 199.9566 1.65 217.9672 C6H5NO4PS+ 1 217.9671 0.27 231.9831 C7H7NO4PS+ 1 231.9828 1.43 249.9936 C7H9NO5PS+ 1 249.9934 0.98 264.0092 C8H11NO5PS+ 1 264.009 0.81 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 78.9849 2604.2 12 78.9944 40552.4 193 92.0257 4484.1 21 95.0494 2844.7 13 108.0444 15781.1 75 122.0601 137640.1 656 123.0317 25120.4 119 123.0679 45695 217 123.9979 4398.3 20 124.9822 31050.9 148 127.0156 97762.7 466 138.0008 3854.5 18 139.009 5623.3 26 141.9849 4128.1 19 142.9927 173883.8 829 150.03 6140.6 29 153.9638 3949.1 18 154.9715 6841.7 32 157.0083 16222 77 185.9899 10657.4 50 199.9569 11456.2 54 217.9672 5842.6 27 231.9831 4760.4 22 249.9936 146813.1 700 264.0092 209453.3 999 //