ACCESSION: MSBNK-Eawag-EQ311204
RECORD_TITLE: Fonofos; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-056r-2900000000-64482d9aa36edec1f9db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 -0.06
  64.9785 H2O2P+ 1 64.9787 -3.58
  77.015 C2H6OP+ 1 77.0151 -0.75
  80.9558 H2OPS+ 1 80.9558 -0.48
  90.9765 C2H4PS+ 1 90.9766 -0.82
  94.9173 PS2+ 1 94.9174 -0.37
  95.0491 C6H7O+ 1 95.0491 -0.01
  108.9871 C2H6OPS+ 1 108.9871 -0.36
  111.0262 C6H7S+ 1 111.0263 -0.88
  126.9977 C2H8O2PS+ 1 126.9977 -0.34
  137.0184 C4H10OPS+ 1 137.0184 -0.28
  138.9765 C6H4PS+ 1 138.9766 -0.53
  140.9591 C2H6OPS2+ 1 140.9592 -0.99
  141.0134 C3H10O2PS+ 1 141.0134 0.05
  155.0287 C4H12O2PS+ 1 155.029 -2.09
  156.9872 C6H6OPS+ 1 156.9871 0.58
  170.9485 C6H4PS2+ 1 170.9487 -0.67
  172.9643 C6H6PS2+ 1 172.9643 -0.15
  185.0186 C8H10OPS+ 1 185.0184 1.03
  200.9956 C8H10PS2+ 1 200.9956 -0.18
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  62.9453 32680778.4 120
  64.9785 999888.3 3
  77.015 574845.9 2
  80.9558 70481526.2 259
  90.9765 1651670.8 6
  94.9173 5592366.5 20
  95.0491 1265611.1 4
  108.9871 179596398.2 661
  111.0262 9697602.1 35
  126.9977 271055202.2 999
  137.0184 3715749.1 13
  138.9765 305859.5 1
  140.9591 488159.2 1
  141.0134 1562230.1 5
  155.0287 531325.5 1
  156.9872 505715.6 1
  170.9485 1410781.2 5
  172.9643 2940167.9 10
  185.0186 789505 2
  200.9956 3190131.1 11
//