ACCESSION: MSBNK-Eawag-EQ01139604
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01ot-2900000000-1598add54c63d0c303fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9735 H2O3P+ 1 80.9736 -1.52
  90.9942 C2H4O2P+ 1 90.9943 -1.58
  96.9507 H2O2PS+ 1 96.9508 -0.24
  109.0049 C2H6O3P+ 1 109.0049 -0.18
  110.9663 CH4O2PS+ 1 110.9664 -1.11
  114.9613 H4O3PS+ 1 114.9613 -0.08
  119.0604 C7H7N2+ 1 119.0604 0.06
  124.982 C2H6O2PS+ 1 124.9821 -0.12
  128.9765 CH6O3PS+ 2 128.977 -3.71
  129.0447 C8H5N2+ 1 129.0447 0.09
  147.0553 C8H7N2O+ 1 147.0553 -0.26
  163.0324 C8H7N2S+ 1 163.0324 -0.09
  224.988 C12H3NO2S+ 2 224.9879 0.33
  242.9993 C8H8N2O3PS+ 2 242.9988 2.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  80.9735 2952022.2 21
  90.9942 1085132.5 7
  96.9507 95367632 690
  109.0049 5603580 40
  110.9663 3207972 23
  114.9613 32335394 234
  119.0604 15524456 112
  124.982 4534020.5 32
  128.9765 2081551.5 15
  129.0447 12041963 87
  147.0553 138041376 999
  163.0324 118740352 859
  224.988 9446180 68
  242.9993 4554893 32
//