ACCESSION: MSBNK-Eawag-EQ311202
RECORD_TITLE: Fonofos; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0570-0900000000-1385da3fcc4885c8149b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 -0.54
  64.9786 H2O2P+ 1 64.9787 -2.04
  80.9558 H2OPS+ 1 80.9558 -0.48
  108.9871 C2H6OPS+ 1 108.9871 -0.26
  111.0263 C6H7S+ 1 111.0263 -0.34
  126.9977 C2H8O2PS+ 1 126.9977 -0.26
  137.0184 C4H10OPS+ 1 137.0184 -0.07
  140.959 C2H6OPS2+ 1 140.9592 -1.77
  141.0133 C3H10O2PS+ 1 141.0134 -0.45
  155.029 C4H12O2PS+ 1 155.029 -0.35
  169.0444 C5H14O2PS+ 1 169.0447 -1.5
  172.9643 C6H6PS2+ 1 172.9643 -0.15
  200.9956 C8H10PS2+ 1 200.9956 -0.28
  203.0291 C8H12O2PS+ 1 203.029 0.33
  219.0062 C8H12OPS2+ 1 219.0062 0.23
  247.0378 C10H16OPS2+ 1 247.0375 1.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  62.9453 3098678.9 13
  64.9786 520729.7 2
  80.9558 6585481.3 29
  108.9871 179825423.5 808
  111.0263 3631376.3 16
  126.9977 222084363.2 999
  137.0184 152994846.1 688
  140.959 505212.5 2
  141.0133 1518371.7 6
  155.029 17560159.7 78
  169.0444 668950.9 3
  172.9643 1564255.6 7
  200.9956 16504191.3 74
  203.0291 676040.2 3
  219.0062 5819727.3 26
  247.0378 2686773.1 12
//