ACCESSION: MSBNK-Eawag-EQ311203
RECORD_TITLE: Fonofos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-056r-0900000000-4c20602c77a576e7514a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 -0.06
  64.9784 H2O2P+ 1 64.9787 -4.96
  80.9558 H2OPS+ 1 80.9558 -0.35
  90.9765 C2H4PS+ 1 90.9766 -1.04
  94.9173 PS2+ 1 94.9174 -0.47
  108.9871 C2H6OPS+ 1 108.9871 -0.26
  111.0262 C6H7S+ 1 111.0263 -0.79
  126.9977 C2H8O2PS+ 1 126.9977 -0.34
  137.0184 C4H10OPS+ 1 137.0184 -0.43
  140.9594 C2H6OPS2+ 1 140.9592 1.35
  141.0134 C3H10O2PS+ 1 141.0134 0.19
  145.0083 C8H4NP+ 1 145.0076 4.64
  155.0289 C4H12O2PS+ 1 155.029 -0.8
  170.9484 C6H4PS2+ 1 170.9487 -1.79
  172.9643 C6H6PS2+ 1 172.9643 -0.2
  185.0188 C8H10OPS+ 1 185.0184 1.68
  200.9955 C8H10PS2+ 1 200.9956 -0.33
  203.0294 C8H12O2PS+ 1 203.029 1.95
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  62.9453 14886064.7 54
  64.9784 887275.1 3
  80.9558 33140346.3 121
  90.9765 1234562.4 4
  94.9173 2881759.5 10
  108.9871 217265354.2 793
  111.0262 7328951.1 26
  126.9977 273465161.4 999
  137.0184 16997049.5 62
  140.9594 748805.8 2
  141.0134 1951673.2 7
  145.0083 1123666 4
  155.0289 2262040.9 8
  170.9484 1133225.4 4
  172.9643 4013085.2 14
  185.0188 684423.2 2
  200.9955 7524808.7 27
  203.0294 307848 1
//