ACCESSION: MSBNK-Eawag-EQ311201
RECORD_TITLE: Fonofos; 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 3112

CH$NAME: Fonofos
CH$NAME: ethoxy-ethyl-(phenylthio)-sulfanylidenephosphorane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅OPS₂
CH$EXACT_MASS: 246.03019
CH$SMILES: S=P(Sc1ccccc1)(OCC)CC
CH$IUPAC: InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
CH$LINK: CAS 944-22-9
CH$LINK: PUBCHEM CID:13676
CH$LINK: INCHIKEY KVGLBTYUCJYMND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13087
CH$LINK: COMPTOX DTXSID2024113

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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 247.0377
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0375
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$SPLASH: splash10-000i-0910000000-ce2f6125213e070baaa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9452 PS+ 1 62.9453 -1.97
  80.9557 H2OPS+ 1 80.9558 -1.22
  108.9871 C2H6OPS+ 1 108.9871 -0.72
  111.0263 C6H7S+ 1 111.0263 -0.16
  126.9976 C2H8O2PS+ 1 126.9977 -0.58
  137.0185 C4H10OPS+ 1 137.0184 0.08
  141.0132 C3H10O2PS+ 1 141.0134 -1.02
  155.0289 C4H12O2PS+ 1 155.029 -0.48
  169.0445 C5H14O2PS+ 1 169.0447 -0.97
  200.9955 C8H10PS2+ 1 200.9956 -0.62
  219.0062 C8H12OPS2+ 1 219.0062 0.09
  247.0375 C10H16OPS2+ 1 247.0375 0.16
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9452 1101593 3
  80.9557 1857531.1 6
  108.9871 87428358.7 296
  111.0263 913029.5 3
  126.9976 90778587.9 308
  137.0185 294241072.6 999
  141.0132 599853.9 2
  155.0289 33528138.1 113
  169.0445 1677487.9 5
  200.9955 14478692 49
  219.0062 11339816.3 38
  247.0375 46862294.9 159
//