ACCESSION: MSBNK-Eawag-EQ01129202
RECORD_TITLE: Phenthoate; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-01w0-1910000000-4f790d45c895d6e073d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0545 C6H7+ 1 79.0542 2.84
  91.0542 C7H7+ 1 91.0542 -0.62
  107.0491 C7H7O+ 1 107.0491 -0.07
  124.982 C2H6O2PS+ 1 124.9821 -0.7
  135.044 C8H7O2+ 1 135.0441 -0.36
  135.0803 C9H11O+ 1 135.0804 -1.33
  142.9925 C2H8O3PS+ 1 142.9926 -0.83
  151.0213 C8H7OS+ 1 151.0212 0.78
  157.0086 C3H10O3PS+ 1 157.0083 1.94
  163.0753 C10H11O2+ 1 163.0754 -0.42
  247.001 C9H12O2PS2+ 1 247.0011 -0.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.0545 451757.7 32
  91.0542 8231563 590
  107.0491 4085518.2 293
  124.982 11580378 830
  135.044 12921084 926
  135.0803 8461770 607
  142.9925 2440979.8 175
  151.0213 1000549.5 71
  157.0086 617691.1 44
  163.0753 13925727 999
  247.001 9285170 666
//