ACCESSION: MSBNK-Eawag-EQ01135709
RECORD_TITLE: Ditalimfos; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0fb9-9100000000-b74a7d9569e070758bc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.09
  51.0229 C4H3+ 1 51.0229 0.11
  52.0183 C3H2N+ 1 52.0182 1.94
  64.9787 H2O2P+ 1 64.9787 0.08
  65.0385 C5H5+ 1 65.0386 -1.93
  75.023 C6H3+ 2 75.0229 0.4
  76.0182 C5H2N+ 1 76.0182 -0.02
  78.034 C5H4N+ 1 78.0338 2.02
  78.9401 OPS+ 1 78.9402 -0.62
  96.9507 H2O2PS+ 1 96.9508 -0.4
  102.0338 C7H4N+ 1 102.0338 0.23
  114.9615 H4O3PS+ 1 114.9613 1.61
  120.0448 C7H6NO+ 2 120.0444 3.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0152 2297208.8 82
  51.0229 13912795 502
  52.0183 1473488.8 53
  64.9787 3536820 127
  65.0385 480623.3 17
  75.023 27686130 999
  76.0182 11573110 417
  78.034 317091.5 11
  78.9401 1921690.5 69
  96.9507 1196208.2 43
  102.0338 10985507 396
  114.9615 295891.2 10
  120.0448 1162487.8 41
//