ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX DTXSID1020855

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 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
//