ACCESSION: MSBNK-Eawag-EQ01139608
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-02vi-9200000000-5082449cc92ea55e870f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.68
  62.963 O2P+ 1 62.963 -0.54
  64.9786 H2O2P+ 1 64.9787 -0.7
  65.0385 C5H5+ 1 65.0386 -1.06
  75.023 C6H3+ 2 75.0229 0.38
  76.0183 C5H2N+ 2 76.0182 1.45
  78.0339 C5H4N+ 2 78.0338 1.59
  78.9401 OPS+ 1 78.9402 -0.65
  80.9737 H2O3P+ 1 80.9736 0.56
  92.0494 C6H6N+ 2 92.0495 -0.54
  96.9507 H2O2PS+ 1 96.9508 -0.4
  102.0338 C7H4N+ 2 102.0338 -0.5
  114.9613 H4O3PS+ 1 114.9613 0.18
  118.0527 C7H6N2+ 2 118.0525 1.33
  119.0603 C7H7N2+ 1 119.0604 -0.39
  120.0448 C3H9N2OP+ 2 120.0447 1.04
  129.0447 C8H5N2+ 1 129.0447 -0.38
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0228 6515568 151
  62.963 1657155.1 38
  64.9786 36238720 845
  65.0385 42827976 999
  75.023 11589013 270
  76.0183 2348513.5 54
  78.0339 1014831.9 23
  78.9401 22527134 525
  80.9737 2996396.2 69
  92.0494 27516466 641
  96.9507 26021894 606
  102.0338 11150366 260
  114.9613 9793378 228
  118.0527 1560749.4 36
  119.0603 23002854 536
  120.0448 897598.3 20
  129.0447 3583451.5 83
//