ACCESSION: MSBNK-Eawag-EQ305002
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 30; 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 3050

CH$NAME: Fosthiazate
CH$NAME: 3-[(butan-2-ylthio)-ethoxyphosphoryl]-2-thiazolidinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₈NO₃PS₂
CH$EXACT_MASS: 283.04657
CH$SMILES: O=P(SC(CC)C)(OCC)N1C(=O)SCC1
CH$IUPAC: InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
CH$LINK: CAS 98886-44-3
CH$LINK: PUBCHEM CID:91758
CH$LINK: INCHIKEY DUFVKSUJRWYZQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82856
CH$LINK: COMPTOX DTXSID0034930

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 284.0534
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0538
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$SPLASH: splash10-0udi-0910000000-95388dedbfff66f5fe39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.64
  61.0106 C2H5S+ 1 61.0106 -1.6
  76.0215 C2H6NS+ 1 76.0215 -1.14
  104.0164 C3H6NOS+ 1 104.0165 -1.07
  114.9611 H4O3PS+ 1 114.9613 -1.98
  119.9935 C3H6NS2+ 1 119.9936 -1.06
  122.0266 C3H8NO2S+ 1 122.027 -3.57
  139.9564 C5O3S+ 2 139.9563 0.67
  153.0133 C4H10O2PS+ 1 153.0134 -0.61
  165.9719 C7H2O3S+ 2 165.9719 -0.04
  167.9877 C7H4O3S+ 2 167.9876 0.62
  181.9488 C7H2O2S2+ 2 181.9491 -1.33
  183.9826 C7H4O4S+ 3 183.9825 0.37
  199.9596 C7H4O3S2+ 2 199.9596 -0.34
  209.9804 C9H6O2S2+ 2 209.9804 -0.06
  227.9909 C9H8O3S2+ 2 227.9909 -0.21
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0698 938943.7 3
  61.0106 1130712.8 4
  76.0215 621969.4 2
  104.0164 254422242.8 999
  114.9611 1325399.6 5
  119.9935 2913293.9 11
  122.0266 307331.3 1
  139.9564 1452825.6 5
  153.0133 344823.7 1
  165.9719 353591.7 1
  167.9877 2277319.2 8
  181.9488 435538.1 1
  183.9826 725729.1 2
  199.9596 45886911.2 180
  209.9804 822788.9 3
  227.9909 60070567.8 235
//