MassBank Record: SM817703



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


ACCESSION: SM817703
RECORD_TITLE: Chlorpyrifos; 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 8177

CH$NAME: Chlorpyrifos CH$NAME: Diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-$l^{5}-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H11Cl3NO3PS CH$EXACT_MASS: 348.92628 CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: CHEBI 34631 CH$LINK: KEGG D07688 CH$LINK: PUBCHEM CID:2730 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2629
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 13.753 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9843 MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336 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$SPLASH: splash10-01ot-0912000000-574ee0c0da4a9208c364 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.9788 CH2ClO+ 2 64.9789 -0.78 78.9402 OPS+ 2 78.9402 -0.46 96.9507 H2O2PS+ 2 96.9508 -0.31 106.945 C3HCl2+ 2 106.945 0.22 110.9665 CH4O2PS+ 2 110.9664 0.68 112.9997 C2H6ClO3+ 1 113 -2.41 114.9613 H4O3PS+ 2 114.9613 -0.18 124.982 C2H6O2PS+ 2 124.9821 -0.8 128.9769 CH6O3PS+ 2 128.977 -0.29 132.9718 CH6ClO3S+ 3 132.9721 -2.29 133.9558 C3H2ClNOP+ 2 133.9557 0.6 142.9926 C2H8O3PS+ 4 142.9926 -0.35 146.9874 C2H8ClO3S+ 3 146.9877 -2.01 150.9171 C4HCl2S+ 3 150.9171 0.36 153.0133 C4H10O2PS+ 2 153.0134 -0.21 157.0084 C4H10ClO2S+ 2 157.0085 -0.3 171.0239 C4H12O3PS+ 2 171.0239 -0.38 177.9279 C4H2ClNOPS+ 2 177.9278 0.48 179.9612 C4H4ClNO3P+ 3 179.9612 0.36 186.038 C7H11N2PS+ 1 186.0375 2.43 195.9383 C4H4ClNO2PS+ 4 195.9383 -0.28 197.9274 C5H3Cl3NO+ 4 197.9275 -0.25 212.8973 C5H2Cl3NS+ 2 212.8968 2.34 213.9046 C5H3Cl3NS+ 4 213.9046 -0.35 224.0495 C9H10N3O2S+ 1 224.0488 3.05 225.9584 C6H7Cl2NO2P+ 3 225.9586 -0.79 275.8605 C5H2Cl3NO2PS+ 1 275.8604 0.2 277.8946 C7Cl2N2O4S+ 5 277.895 -1.66 293.8709 C5H4Cl3NO3PS+ 2 293.871 -0.09 303.8921 C7H6Cl3NO2PS+ 1 303.8917 1.44 307.8871 C6H6Cl3NO3PS+ 1 307.8866 1.51 321.9023 C7H8Cl3NO3PS+ 1 321.9023 0.12 349.9337 C9H12Cl3NO3PS+ 1 349.9336 0.28 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 64.9788 12565.9 5 78.9402 3824.9 1 96.9507 245315.2 108 106.945 7196.2 3 110.9665 34404 15 112.9997 19892 8 114.9613 2261239.8 999 124.982 49626.2 21 128.9769 139824.1 61 132.9718 3813.2 1 133.9558 50361.7 22 142.9926 44289.8 19 146.9874 3669.9 1 150.9171 2851.1 1 153.0133 16601.3 7 157.0084 15381.7 6 171.0239 312991.6 138 177.9279 5561.3 2 179.9612 84270 37 186.038 3264.3 1 195.9383 2938.3 1 197.9274 2148848.5 949 212.8973 7317.6 3 213.9046 225503.8 99 224.0495 3403.4 1 225.9584 15851.8 7 275.8605 62966.1 27 277.8946 4021.4 1 293.8709 267775.2 118 303.8921 7135.4 3 307.8871 17052.5 7 321.9023 581769.7 257 349.9337 821762.7 363 //