ACCESSION: MSBNK-Eawag-EQ01129208
RECORD_TITLE: Phenthoate; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-004i-9000000000-1a886ddc25d5ca2f7b36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.11
  51.0229 C4H3+ 1 51.0229 -0.79
  53.0385 C4H5+ 1 53.0386 -0.64
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0386 C5H5+ 1 65.0386 -0.38
  77.0385 C6H5+ 1 77.0386 -0.6
  79.0542 C6H7+ 1 79.0542 -0.53
  81.0336 C5H5O+ 1 81.0335 0.87
  91.0541 C7H7+ 1 91.0542 -1.29
  94.0413 C6H6O+ 1 94.0413 -0.48
  95.0491 C6H7O+ 1 95.0491 -0.2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 541294.8 40
  51.0229 4428468.5 334
  53.0385 3513333 265
  63.0229 237380.4 17
  65.0386 3100462 234
  77.0385 13218292 999
  79.0542 9487103 717
  81.0336 154645.7 11
  91.0541 3489867.8 263
  94.0413 462748.9 34
  95.0491 3418074.8 258
//