ACCESSION: MSBNK-Eawag-EQ01135707
RECORD_TITLE: Ditalimfos; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0f89-4900000000-105103831a105e245fa8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.18
  52.0183 C3H2N+ 1 52.0182 3.04
  64.9787 H2O2P+ 1 64.9787 0.08
  75.0229 C6H3+ 2 75.0229 0.3
  76.0183 C5H2N+ 1 76.0182 2.09
  78.0338 C5H4N+ 1 78.0338 -0.33
  78.9402 OPS+ 1 78.9402 0.44
  92.0496 C6H6N+ 1 92.0495 1.17
  96.9508 H2O2PS+ 1 96.9508 0.54
  102.0339 C7H4N+ 1 102.0338 0.45
  106.0287 C6H4NO+ 1 106.0287 -0.03
  114.9616 H4O3PS+ 1 114.9613 2.01
  120.0445 C7H6NO+ 2 120.0444 0.86
  130.0288 C8H4NO+ 2 130.0287 0.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 3737878.2 148
  52.0183 308050 12
  64.9787 2435030.5 96
  75.0229 5319097.5 211
  76.0183 870540 34
  78.0338 2396622.5 95
  78.9402 1688877.9 67
  92.0496 862041.2 34
  96.9508 6191983 246
  102.0339 19054694 758
  106.0287 333291.2 13
  114.9616 1812906 72
  120.0445 4787930.5 190
  130.0288 25095502 999
//