ACCESSION: MSBNK-Eawag-EQ01129204
RECORD_TITLE: Phenthoate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a6u-5900000000-b65311bdf239dd4800d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0186 C2H6S+ 1 62.0185 1.48
  78.9942 CH4O2P+ 1 78.9943 -1.58
  79.0542 C6H7+ 1 79.0542 -0.53
  91.0542 C7H7+ 1 91.0542 -0.71
  95.0491 C6H7O+ 1 95.0491 -0.36
  107.0491 C7H7O+ 1 107.0491 -0.64
  110.9663 CH4O2PS+ 1 110.9664 -1.2
  124.982 C2H6O2PS+ 1 124.9821 -0.46
  135.044 C8H7O2+ 1 135.0441 -0.14
  135.0801 C9H11O+ 1 135.0804 -2.46
  142.9926 C2H8O3PS+ 1 142.9926 0.13
  151.021 C8H7OS+ 1 151.0212 -1.14
  157.0084 C3H10O3PS+ 1 157.0083 1.06
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.0186 314078.9 11
  78.9942 1455692.9 51
  79.0542 23524390 828
  91.0542 12893335 454
  95.0491 186677.2 6
  107.0491 28350322 999
  110.9663 279432.3 9
  124.982 13515945 476
  135.044 11442119 403
  135.0801 1257824.6 44
  142.9926 3058477.5 107
  151.021 773124.5 27
  157.0084 605237.4 21
//