ACCESSION: MSBNK-Eawag-EQ01129203
RECORD_TITLE: Phenthoate; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-059l-2900000000-58e7d85c55ff601136bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.53
  91.0542 C7H7+ 1 91.0542 -0.79
  107.0491 C7H7O+ 1 107.0491 -0.85
  110.9668 CH4O2PS+ 1 110.9664 3.82
  124.982 C2H6O2PS+ 1 124.9821 -0.82
  135.044 C8H7O2+ 1 135.0441 -0.7
  135.0801 C9H11O+ 1 135.0804 -2.35
  142.9925 C2H8O3PS+ 1 142.9926 -0.83
  151.0211 C8H7OS+ 1 151.0212 -0.93
  163.0752 C10H11O2+ 1 163.0754 -0.98
  247.0008 C9H12O2PS2+ 1 247.0011 -1.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.0542 5686742.5 257
  91.0542 13426975 608
  107.0491 21140596 958
  110.9668 336693.4 15
  124.982 18059946 818
  135.044 22044560 999
  135.0801 5880365 266
  142.9925 3475979.5 157
  151.0211 1082480.9 49
  163.0752 2042564.6 92
  247.0008 318509.7 14
//