ACCESSION: MSBNK-Eawag-EQ01139606
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 90%; 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 11396

CH$NAME: Quinalphos
CH$NAME: diethoxy-quinoxalin-2-yloxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N₂O₃PS
CH$EXACT_MASS: 298.0541
CH$SMILES: CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1
CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
CH$LINK: CAS 13593-03-8
CH$LINK: CHEBI 8712
CH$LINK: KEGG C11030
CH$LINK: PUBCHEM CID:26124
CH$LINK: INCHIKEY JYQUHIFYBATCCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24335

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326
AC$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 10.502 min

MS$FOCUSED_ION: BASE_PEAK 299.061
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0614
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$SPLASH: splash10-00kb-4900000000-b557ae217d6ca5ca25bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9788 H2O2P+ 1 64.9787 1.54
  65.0386 C5H5+ 2 65.0386 0.23
  78.9402 OPS+ 1 78.9402 0.13
  80.9737 H2O3P+ 1 80.9736 0.65
  92.0494 C6H6N+ 2 92.0495 -0.79
  96.9508 H2O2PS+ 1 96.9508 0.15
  102.0339 C7H4N+ 2 102.0338 0.32
  109.0052 C2H6O3P+ 1 109.0049 2.48
  110.9666 CH4O2PS+ 1 110.9664 2.06
  114.9613 H4O3PS+ 1 114.9613 -0.02
  119.0604 C7H7N2+ 1 119.0604 0.06
  129.0448 C8H5N2+ 1 129.0447 0.33
  147.0553 C8H7N2O+ 1 147.0553 0.26
  163.0326 C8H7N2S+ 1 163.0324 1.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  64.9788 5020521 51
  65.0386 1121989.9 11
  78.9402 6197287 63
  80.9737 2820806 29
  92.0494 7917514.5 81
  96.9508 96922192 999
  102.0339 1131345.4 11
  109.0052 2162233.5 22
  110.9666 3082044 31
  114.9613 31335150 322
  119.0604 87512488 902
  129.0448 43620028 449
  147.0553 52530308 541
  163.0326 24966566 257
//