ACCESSION: MSBNK-Eawag-EQ01122803
RECORD_TITLE: Dialifos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a59-0970000000-d908cb51abe3db36e95b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0389 C7H5+ 2 89.0386 3.17
  96.9506 H2O2PS+ 2 96.9508 -1.49
  105.0334 C7H5O+ 2 105.0335 -0.46
  110.9663 CH4O2PS+ 2 110.9664 -1.1
  114.9613 H4O3PS+ 2 114.9613 -0.57
  117.0339 C8H5O+ 3 117.0335 3.36
  125.0153 C7H6Cl+ 3 125.0153 0.47
  130.0286 C8H4NO+ 1 130.0287 -1.11
  130.9384 H4O2PS2+ 2 130.9385 -0.29
  137.0149 C7H6OP+ 2 137.0151 -1.59
  144.0444 C9H6NO+ 2 144.0444 0.39
  145.0278 C9H5O2+ 1 145.0284 -4.08
  153.011 C4H9ClNOP+ 1 153.0105 3.58
  158.9697 C2H8O2PS2+ 2 158.9698 -0.33
  166.9894 C8H4ClO2+ 3 166.9894 -0.42
  172.0396 C10H6NO2+ 2 172.0393 1.94
  180.0208 C9H7ClNO+ 3 180.0211 -1.29
  181.005 C9H6ClO2+ 3 181.0051 -0.39
  208.0159 C10H7ClNO2+ 3 208.016 -0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  89.0389 41028.7 7
  96.9506 508631.6 90
  105.0334 116576.6 20
  110.9663 26896.7 4
  114.9613 323301.8 57
  117.0339 41261.6 7
  125.0153 45860.6 8
  130.0286 92658.2 16
  130.9384 2231581.8 397
  137.0149 37459 6
  144.0444 141051.4 25
  145.0278 60945.1 10
  153.011 109986.5 19
  158.9697 793130.7 141
  166.9894 378557.4 67
  172.0396 247023.2 43
  180.0208 271618 48
  181.005 1525724 271
  208.0159 5615404 999
//