ACCESSION: MSBNK-Eawag-EQ305003
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-5fb09dbac60ce3c52c86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.82
  61.0106 C2H5S+ 1 61.0106 -0.78
  76.0215 C2H6NS+ 1 76.0215 -1.27
  104.0164 C3H6NOS+ 1 104.0165 -1.07
  114.9611 H4O3PS+ 1 114.9613 -1.81
  119.9934 C3H6NS2+ 1 119.9936 -1.65
  121.9821 C6H2OS+ 2 121.9821 0.43
  124.0156 C6H4O3+ 2 124.0155 0.76
  137.9594 C6H2S2+ 2 137.9592 0.77
  139.9563 C5O3S+ 2 139.9563 0.24
  139.993 C2H7NO2PS+ 2 139.993 0.41
  165.9719 C7H2O3S+ 2 165.9719 0.2
  167.9875 C7H4O3S+ 2 167.9876 -0.34
  171.9644 C6H4O2S2+ 2 171.9647 -1.64
  181.9492 C7H2O2S2+ 2 181.9491 0.53
  183.9825 C7H4O4S+ 3 183.9825 0.32
  199.9595 C7H4O3S2+ 2 199.9596 -0.49
  227.9909 C9H8O3S2+ 2 227.9909 -0.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0698 1029397.3 3
  61.0106 3310818.5 10
  76.0215 2102471.5 6
  104.0164 303746720.8 999
  114.9611 2618610.9 8
  119.9934 4392801.8 14
  121.9821 493619.1 1
  124.0156 410201.2 1
  137.9594 7574178 24
  139.9563 4294098.2 14
  139.993 547307.6 1
  165.9719 1789899.5 5
  167.9875 1362074 4
  171.9644 819177.9 2
  181.9492 1170138.1 3
  183.9825 2996420.6 9
  199.9595 20398829.7 67
  227.9909 2800594 9
//