ACCESSION: MSBNK-Eawag-EQ01129205
RECORD_TITLE: Phenthoate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11292

CH$NAME: Phenthoate
CH$NAME: ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇O₄PS₂
CH$EXACT_MASS: 320.0306
CH$SMILES: CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC
CH$IUPAC: InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
CH$LINK: CAS 123-30-8
CH$LINK: CHEBI 34917
CH$LINK: KEGG C14429
CH$LINK: PUBCHEM CID:17435
CH$LINK: INCHIKEY XAMUDJHXFNRLCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16492

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-348
AC$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 10.719 min

MS$FOCUSED_ION: BASE_PEAK 275.0712
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0379
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-004i-9400000000-d14add4d05357391b711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.51
  62.0186 C2H6S+ 1 62.0185 1.54
  77.0385 C6H5+ 1 77.0386 -1.09
  78.9943 CH4O2P+ 1 78.9943 -0.33
  79.0542 C6H7+ 1 79.0542 -0.44
  91.0542 C7H7+ 1 91.0542 -0.12
  95.0493 C6H7O+ 1 95.0491 1.89
  107.0491 C7H7O+ 1 107.0491 -0.28
  124.9821 C2H6O2PS+ 1 124.9821 0.34
  135.044 C8H7O2+ 1 135.0441 -0.14
  142.9926 C2H8O3PS+ 1 142.9926 0.02
  157.0078 C3H10O3PS+ 1 157.0083 -2.83
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 240899.2 6
  62.0186 326672.2 9
  77.0385 1147315.4 31
  78.9943 2682360.2 74
  79.0542 36126928 999
  91.0542 11414826 315
  95.0493 426784.6 11
  107.0491 15248316 421
  124.9821 6622412 183
  135.044 2937987.2 81
  142.9926 1747374.5 48
  157.0078 331155.7 9
//