ACCESSION: MSBNK-Eawag-EQ01139603
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01ot-1910000000-3c1425957e12e82291c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9784 H2O2P+ 1 64.9787 -3.75
  96.9508 H2O2PS+ 1 96.9508 0.23
  109.005 C2H6O3P+ 1 109.0049 1.08
  110.9663 CH4O2PS+ 1 110.9664 -0.83
  114.9613 H4O3PS+ 1 114.9613 -0.41
  119.0604 C7H7N2+ 1 119.0604 0.32
  124.9821 C2H6O2PS+ 1 124.9821 -0.06
  128.9774 CH6O3PS+ 1 128.977 3.27
  147.0553 C8H7N2O+ 1 147.0553 0.05
  153.0134 C4H10O2PS+ 1 153.0134 0.37
  163.0325 C8H7N2S+ 1 163.0324 0.1
  224.9882 C8H6N2O2PS+ 2 224.9882 0.04
  242.9987 C8H8N2O3PS+ 2 242.9988 -0.12
  271.0301 C10H12N2O3PS+ 1 271.0301 0
  299.0614 C12H16N2O3PS+ 1 299.0614 -0.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  64.9784 818317.9 5
  96.9508 54913324 399
  109.005 5279836.5 38
  110.9663 1743331.5 12
  114.9613 22732776 165
  119.0604 1303705.9 9
  124.9821 17109692 124
  128.9774 1933889.2 14
  147.0553 137242144 999
  153.0134 1926180 14
  163.0325 127909960 931
  224.9882 15834917 115
  242.9987 32719722 238
  271.0301 3734026.2 27
  299.0614 1080258.5 7
//