ACCESSION: MSBNK-Eawag-EQ01122807
RECORD_TITLE: Dialifos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-03dr-9300000000-a999b15e233570297689
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.11
  51.0228 C4H3+ 1 51.0229 -1.75
  53.0385 C4H5+ 1 53.0386 -1.04
  60.9839 C2H2Cl+ 2 60.984 -0.6
  63.0229 C5H3+ 1 63.0229 -0.84
  64.0309 C5H4+ 2 64.0308 2.51
  64.9787 H2O2P+ 2 64.9787 -0.02
  65.0387 C5H5+ 2 65.0386 1.73
  66.0464 C5H6+ 2 66.0464 0.71
  75.0228 C6H3+ 1 75.0229 -1.34
  76.0184 C5H2N+ 1 76.0182 3.27
  76.0307 C6H4+ 2 76.0308 -0.18
  77.0388 C6H5+ 2 77.0386 2.43
  78.9402 OPS+ 2 78.9402 0.6
  89.0385 C7H5+ 2 89.0386 -0.6
  90.0466 C7H6+ 2 90.0464 2.25
  94.0413 C6H6O+ 2 94.0413 0.02
  94.9171 PS2+ 1 94.9174 -2.4
  96.9507 H2O2PS+ 2 96.9508 -0.15
  98.9995 C5H4Cl+ 3 98.9996 -0.89
  99.0228 C4H6NP+ 2 99.0232 -4.56
  102.0337 C7H4N+ 1 102.0338 -1.2
  102.0468 C4H9NP+ 2 102.0467 0.44
  103.0411 C7H5N+ 1 103.0417 -4.86
  104.0256 C7H4O+ 2 104.0257 -0.63
  105.0334 C7H5O+ 2 105.0335 -0.61
  112.9282 CH2ClS2+ 2 112.9281 1.1
  114.9612 H4O3PS+ 2 114.9613 -1.11
  116.0494 C8H6N+ 1 116.0495 -0.29
  117.0573 C8H7N+ 1 117.0573 -0.21
  120.0446 C7H6NO+ 2 120.0444 1.5
  125.0157 C3H9ClNP+ 3 125.0156 0.73
  130.0287 C8H4NO+ 1 130.0287 -0.17
  139.0057 C3H7O4S+ 2 139.006 -1.8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.0152 65100 56
  51.0228 150943.2 131
  53.0385 35426.6 30
  60.9839 1129637.8 985
  63.0229 121507.1 106
  64.0309 36146.4 31
  64.9787 263631.4 230
  65.0387 68726.6 59
  66.0464 90800.5 79
  75.0228 204662.1 178
  76.0184 23494.7 20
  76.0307 242215.3 211
  77.0388 94722.5 82
  78.9402 188222.4 164
  89.0385 1144684.1 999
  90.0466 112034.9 97
  94.0413 30898.9 26
  94.9171 145919.1 127
  96.9507 543354.2 474
  98.9995 41700.9 36
  99.0228 39822.9 34
  102.0337 335043.4 292
  102.0468 45353.9 39
  103.0411 37477.2 32
  104.0256 204536.8 178
  105.0334 70345.3 61
  112.9282 29594.8 25
  114.9612 321443.7 280
  116.0494 107324.3 93
  117.0573 71444.8 62
  120.0446 64126.1 55
  125.0157 182578.2 159
  130.0287 286615 250
  139.0057 65370.2 57
//