ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID4020458

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//