ACCESSION: MSBNK-Eawag-EQ01139601
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0090000000-4d715178d585d53c101a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0553 C8H7N2O+ 1 147.0553 0.36
  153.0131 C4H10O2PS+ 1 153.0134 -1.82
  163.0326 C8H7N2S+ 1 163.0324 0.94
  271.0302 C10H12N2O3PS+ 1 271.0301 0.33
  299.0614 C12H16N2O3PS+ 1 299.0614 -0.08
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  147.0553 7135663.5 17
  153.0131 5340282 13
  163.0326 3136864.5 7
  271.0302 31437730 77
  299.0614 404522880 999
//