ACCESSION: MSBNK-Eawag-EQ309606
RECORD_TITLE: Methidathion; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3096

CH$NAME: Methidathion
CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methoxy-1,3,4-thiadiazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₁N₂O₄PS₃
CH$EXACT_MASS: 301.96186
CH$SMILES: O=C1SC(=N/N1CSP(=S)(OC)OC)\OC
CH$IUPAC: InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
CH$LINK: CAS 950-37-8
CH$LINK: CHEBI 34837
CH$LINK: KEGG C14431
CH$LINK: PUBCHEM CID:13709
CH$LINK: INCHIKEY MEBQXILRKZHVCX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13115
CH$LINK: COMPTOX DTXSID5020819

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 302.9691
MS$FOCUSED_ION: PRECURSOR_M/Z 302.9691
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$SPLASH: splash10-0a4i-9000000000-8ec295cc55d281f43046
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0133 C2H2NO+ 1 56.0131 3.39
  58.0288 C2H4NO+ 1 58.0287 1.2
  71.024 C2H3N2O+ 1 71.024 0.15
  78.9944 CH4O2P+ 1 78.9943 0.98
  85.0397 C3H5N2O+ 1 85.0396 0.48
  103.0503 C3H7N2O2+ 1 103.0502 0.93
  142.9928 C2H8O3PS+ 1 142.9926 1.13
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0133 41883.5 2
  58.0288 17590784.2 999
  71.024 5444400 309
  78.9944 57239.6 3
  85.0397 7821002.3 444
  103.0503 1194173.1 67
  142.9928 57147.4 3
//