ACCESSION: MSBNK-Eawag-EQ305001
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 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$SPLASH: splash10-004i-0390000000-a3bb15bd802d47eda9c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.23
  61.0106 C2H5S+ 1 61.0106 -1.11
  96.9505 H2O2PS+ 1 96.9508 -3.23
  104.0163 C3H6NOS+ 1 104.0165 -1.74
  119.9932 C3H6NS2+ 1 119.9936 -3.23
  167.9876 C7H4O3S+ 2 167.9876 0.2
  181.0441 C6H14O2PS+ 1 181.0447 -3.06
  199.9595 C7H4O3S2+ 2 199.9596 -0.69
  227.9907 C9H8O3S2+ 2 227.9909 -0.82
  284.0534 C9H19NO3PS2+ 1 284.0538 -1.76
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0699 299298.3 1
  61.0106 307070 1
  96.9505 434416.5 1
  104.0163 93923039.4 366
  119.9932 775898.1 3
  167.9876 543975 2
  181.0441 503880.4 1
  199.9595 19390975.5 75
  227.9907 255993795.7 999
  284.0534 13077167.1 51
//