ACCESSION: MSBNK-Eawag-EQ01122805
RECORD_TITLE: Dialifos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01qa-3900000000-21ba57a34cdd7f73b145
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.9839 C2H2Cl+ 2 60.984 -0.91
  64.0307 C5H4+ 1 64.0308 -0.23
  64.9788 H2O2P+ 2 64.9787 1.27
  78.9402 OPS+ 2 78.9402 0.12
  89.0386 C7H5+ 2 89.0386 0.43
  94.9175 PS2+ 1 94.9174 1.94
  96.9507 H2O2PS+ 2 96.9508 -0.38
  102.0337 C7H4N+ 1 102.0338 -1.2
  104.0256 C7H4O+ 3 104.0257 -0.27
  105.0335 C7H5O+ 3 105.0335 0.34
  114.9613 H4O3PS+ 2 114.9613 -0.04
  116.0495 C8H6N+ 1 116.0495 0.1
  117.0336 C8H5O+ 3 117.0335 0.62
  117.0576 C8H7N+ 2 117.0573 2.72
  125.0151 C6H6OP+ 3 125.0151 0.11
  128.9767 CH6O3PS+ 3 128.977 -2.26
  130.0288 C8H4NO+ 2 130.0287 0.77
  130.9385 H4O2PS2+ 2 130.9385 0.18
  137.0151 C7H6OP+ 3 137.0151 -0.03
  138.9944 C7H4ClO+ 3 138.9945 -0.54
  139.0062 C3H7O4S+ 2 139.006 1.93
  144.0444 C9H6NO+ 1 144.0444 -0.25
  145.0289 C9H5O2+ 3 145.0284 3.08
  145.0518 C9H7NO+ 1 145.0522 -2.65
  153.0102 C4H9ClNOP+ 3 153.0105 -2.01
  166.9892 C7H4O3P+ 3 166.9893 -0.55
  172.0393 C10H6NO2+ 1 172.0393 -0.01
  181.0051 C9H6ClO2+ 3 181.0051 -0.14
  208.016 C10H7ClNO2+ 3 208.016 -0.11
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  60.9839 403281.8 265
  64.0307 101658.8 67
  64.9788 65880.1 43
  78.9402 56939.4 37
  89.0386 1010510.2 666
  94.9175 40937.6 26
  96.9507 1515216.2 999
  102.0337 37110.7 24
  104.0256 391696.1 258
  105.0335 319317.8 210
  114.9613 828715.3 546
  116.0495 452828.6 298
  117.0336 277969.4 183
  117.0576 43826.4 28
  125.0151 587315.5 387
  128.9767 44151.4 29
  130.0288 826204.2 544
  130.9385 590015 389
  137.0151 103025.6 67
  138.9944 105924.5 69
  139.0062 132703.8 87
  144.0444 351894.6 232
  145.0289 155732.3 102
  145.0518 135118.7 89
  153.0102 318905.5 210
  166.9892 292557.8 192
  172.0393 319386.2 210
  181.0051 925274.4 610
  208.016 237574.3 156
//