ACCESSION: MSBNK-Eawag-EQ01135702
RECORD_TITLE: Ditalimfos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0005-0960000000-03e1c98810fe1efe3599
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9507 H2O2PS+ 1 96.9508 -0.4
  114.9612 H4O3PS+ 1 114.9613 -1.44
  124.9819 C2H6O2PS+ 1 124.9821 -1.64
  130.0288 C8H4NO+ 2 130.0287 0.82
  148.0393 C8H6NO2+ 1 148.0393 0.21
  153.0128 C4H10O2PS+ 1 153.0134 -3.92
  176.0707 C10H10NO2+ 1 176.0706 0.53
  225.9721 C8H5NO3PS+ 2 225.9722 -0.62
  243.9829 C8H7NO4PS+ 2 243.9828 0.53
  272.0144 C10H11NO4PS+ 1 272.0141 1.18
  300.0453 C12H15NO4PS+ 1 300.0454 -0.2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  96.9507 1438438.4 21
  114.9612 1110978.9 16
  124.9819 1591720 24
  130.0288 3844966 58
  148.0393 65463628 999
  153.0128 695998.6 10
  176.0707 1111171.8 16
  225.9721 1449995.8 22
  243.9829 43661784 666
  272.0144 5791243 88
  300.0453 460616 7
//