ACCESSION: MSBNK-Eawag-EQ01139609
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-02vi-9100000000-063e579ab554d1b93550
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.33
  62.9631 O2P+ 1 62.963 0.98
  64.9787 H2O2P+ 1 64.9787 -0.58
  65.0385 C5H5+ 1 65.0386 -0.47
  75.0229 C6H3+ 2 75.0229 -0.74
  76.0183 C5H2N+ 2 76.0182 1.25
  77.0387 C6H5+ 2 77.0386 1.53
  78.9401 OPS+ 1 78.9402 -0.65
  80.9735 H2O3P+ 1 80.9736 -1.52
  92.0494 C6H6N+ 2 92.0495 -0.29
  96.9508 H2O2PS+ 1 96.9508 0.86
  102.0338 C7H4N+ 2 102.0338 -0.5
  114.9614 H4O3PS+ 1 114.9613 0.38
  119.0603 C7H7N2+ 1 119.0604 -0.39
  130.0401 CH10N2O3S+ 1 130.0407 -4.36
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 7247921.5 175
  62.9631 3037751.5 73
  64.9787 34504080 835
  65.0385 41279620 999
  75.0229 15795512 382
  76.0183 5661017.5 137
  77.0387 1513787.6 36
  78.9401 19429918 470
  80.9735 1221155.8 29
  92.0494 9521458 230
  96.9508 10605957 256
  102.0338 6471335 156
  114.9614 2752759.2 66
  119.0603 5220878.5 126
  130.0401 3429021.2 82
//