ACCESSION: MSBNK-Eawag-EQ370301
RECORD_TITLE: Fenamiphos-sulfone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3703

CH$NAME: Fenamiphos-sulfone
CH$NAME: Fenamiphos sulphone
CH$NAME: Ethyl 3-methyl-4-(methylsulfonyl)phenyl isopropylphosphoramidate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₂NO₅PS
CH$EXACT_MASS: 335.09563
CH$SMILES: CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C
CH$IUPAC: InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)
CH$LINK: CAS 31972-44-8
CH$LINK: PUBCHEM CID:36028
CH$LINK: INCHIKEY LVNYJXIBJFXIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33142
CH$LINK: COMPTOX DTXSID3037547

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 336.1023
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1029
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 1.9.6

PK$SPLASH: splash10-000i-0009000000-4638d8164e1affd72ad7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  188.046 C11H8O3+ 1 188.0468 -4.28
  257.1166 C12H20NO3P+ 1 257.1175 -3.47
  266.0248 C8H13NO5PS+ 2 266.0247 0.58
  277.0298 C10H14O5PS+ 1 277.0294 1.34
  294.056 C10H17NO5PS+ 1 294.056 0.25
  308.0716 C11H19NO5PS+ 1 308.0716 0.08
  336.1028 C13H23NO5PS+ 1 336.1029 -0.38
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  188.046 49316.7 1
  257.1166 116180.2 2
  266.0248 2020389.6 44
  277.0298 73154.4 1
  294.056 2248500.2 50
  308.0716 17234382 383
  336.1028 44875304 999
//