ACCESSION: MSBNK-Eawag-EQ01135704
RECORD_TITLE: Ditalimfos; 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 11357

CH$NAME: Ditalimfos
CH$NAME: 2-diethoxyphosphinothioylisoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄NO₄PS
CH$EXACT_MASS: 299.0381
CH$SMILES: CCOP(=S)(N1C(=O)C2=CC=CC=C2C1=O)OCC
CH$IUPAC: InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 5131-24-8
CH$LINK: CHEBI 82067
CH$LINK: KEGG C18925
CH$LINK: PUBCHEM CID:21207
CH$LINK: INCHIKEY MTBZIGHNGSTDJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19939

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-327
AC$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 9.578 min

MS$FOCUSED_ION: BASE_PEAK 170.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0454
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$SPLASH: splash10-001j-0900000000-266439a5ed307c4d8393
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9508 H2O2PS+ 1 96.9508 0.54
  114.9615 H4O3PS+ 1 114.9613 1.21
  124.9822 C2H6O2PS+ 1 124.9821 1.1
  130.0288 C8H4NO+ 2 130.0287 0.47
  148.0394 C8H6NO2+ 1 148.0393 0.42
  162.0545 C9H8NO2+ 1 162.055 -2.9
  164.0167 C8H6NOS+ 1 164.0165 1.75
  225.9722 C8H5NO3PS+ 2 225.9722 -0.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  96.9508 7831548 111
  114.9615 2715836.5 38
  124.9822 576587.1 8
  130.0288 70287792 999
  148.0394 51180876 727
  162.0545 625463.6 8
  164.0167 442891.7 6
  225.9722 462282.6 6
//