ACCESSION: MSBNK-Eawag-EQ01135708
RECORD_TITLE: Ditalimfos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ufr-9500000000-f6b8a0906a29dc6416e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.86
  51.0229 C4H3+ 1 51.0229 0.33
  52.0181 C3H2N+ 1 52.0182 -0.55
  64.9787 H2O2P+ 1 64.9787 0.55
  65.0386 C5H5+ 2 65.0386 0.77
  75.023 C6H3+ 2 75.0229 0.5
  76.0182 C5H2N+ 1 76.0182 0.68
  78.034 C5H4N+ 1 78.0338 1.92
  78.9403 OPS+ 1 78.9402 0.73
  92.0493 C6H6N+ 1 92.0495 -1.39
  96.9508 H2O2PS+ 1 96.9508 0.46
  102.0339 C7H4N+ 1 102.0338 0.38
  114.9615 H4O3PS+ 1 114.9613 1.88
  120.0447 C7H6NO+ 2 120.0444 2.58
  130.0288 C8H4NO+ 2 130.0287 0.71
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 560550.6 24
  51.0229 9317588 411
  52.0181 727895.2 32
  64.9787 4334311.5 191
  65.0386 651566.4 28
  75.023 20010552 883
  76.0182 5536007.5 244
  78.034 1429807.1 63
  78.9403 2153562.8 95
  92.0493 463088.1 20
  96.9508 2237077.8 98
  102.0339 22620098 999
  114.9615 821387.6 36
  120.0447 2788089.8 123
  130.0288 2724536.5 120
//