ACCESSION: MSBNK-Eawag-EQ01122802
RECORD_TITLE: Dialifos; 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 11228

CH$NAME: Dialifos
CH$NAME: Dialifor
CH$NAME: 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇ClNO₄PS₂
CH$EXACT_MASS: 393.0025
CH$SMILES: CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
CH$LINK: CAS 10311-84-9
CH$LINK: CHEBI 82158
CH$LINK: KEGG C19028
CH$LINK: PUBCHEM CID:25146
CH$LINK: INCHIKEY MUMQYXACQUZOFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23490

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423
AC$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 11.982 min

MS$FOCUSED_ION: BASE_PEAK 439.042
MS$FOCUSED_ION: PRECURSOR_M/Z 394.0098
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$SPLASH: splash10-0a5i-0900000000-6354b4dc41d2d6acf03f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9609 H4O3PS+ 1 114.9613 -3.56
  130.9384 H4O2PS2+ 2 130.9385 -0.76
  158.9697 C2H8O2PS2+ 2 158.9698 -0.71
  166.989 C7H4O3P+ 3 166.9893 -1.83
  187.001 C4H12O2PS2+ 3 187.0011 -0.37
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  114.9609 121782.2 72
  130.9384 1000271.1 592
  158.9697 1687460.5 999
  166.989 41270.2 24
  187.001 1641220.2 971
//