ACCESSION: MSBNK-Eawag-EQ01122804
RECORD_TITLE: Dialifos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-1910000000-a7de903cecbf9d4371c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.984 C2H2Cl+ 2 60.984 1.09
  89.0385 C7H5+ 2 89.0386 -0.85
  94.9173 PS2+ 1 94.9174 -0.15
  96.9507 H2O2PS+ 2 96.9508 -0.23
  104.0256 C7H4O+ 2 104.0257 -0.34
  105.0336 C7H5O+ 3 105.0335 0.63
  112.9281 CH2ClS2+ 2 112.9281 0.42
  114.9613 H4O3PS+ 2 114.9613 -0.24
  116.0495 C8H6N+ 1 116.0495 -0.16
  117.0333 C8H5O+ 2 117.0335 -1.53
  125.0153 C7H6Cl+ 3 125.0153 0.35
  130.0289 C8H4NO+ 2 130.0287 1.36
  130.9384 H4O2PS2+ 2 130.9385 -0.76
  137.0154 C8H6Cl+ 3 137.0153 1.14
  138.9945 C7H4ClO+ 3 138.9945 -0.21
  144.0442 C9H6NO+ 1 144.0444 -1.2
  145.0282 C9H5O2+ 3 145.0284 -1.55
  145.0522 C9H7NO+ 2 145.0522 0.09
  153.0102 C4H9ClNOP+ 3 153.0105 -2.01
  158.9698 C2H8O2PS2+ 2 158.9698 0.15
  166.9893 C8H4ClO2+ 3 166.9894 -0.51
  172.0392 C10H6NO2+ 1 172.0393 -0.46
  180.0211 C9H7ClNO+ 4 180.0211 0.24
  181.005 C9H6ClO2+ 3 181.0051 -0.48
  208.016 C10H7ClNO2+ 3 208.016 0.19
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  60.984 74397.4 44
  89.0385 329902.3 198
  94.9173 32673.7 19
  96.9507 924297.3 554
  104.0256 140188.6 84
  105.0336 230947.5 138
  112.9281 105950.1 63
  114.9613 491889.8 295
  116.0495 196753.8 118
  117.0333 194773.8 116
  125.0153 200764 120
  130.0289 324512.9 194
  130.9384 1252334.8 751
  137.0154 69576.5 41
  138.9945 58689.6 35
  144.0442 364973.2 219
  145.0282 179156.3 107
  145.0522 55867.7 33
  153.0102 246764.1 148
  158.9698 87993.8 52
  166.9893 422393 253
  172.0392 391180.1 234
  180.0211 264842.9 159
  181.005 1663749.5 999
  208.016 1308695.6 785
//