ACCESSION: MSBNK-Eawag-EQ01139607
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014j-9800000000-5d3a3d2f239e657d9dad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 1 64.9787 0.24
  65.0386 C5H5+ 2 65.0386 0.23
  75.0229 C6H3+ 2 75.0229 -0.53
  77.0386 C6H5+ 2 77.0386 0.24
  78.0339 C5H4N+ 2 78.0338 1.49
  78.9402 OPS+ 1 78.9402 0.32
  80.9738 H2O3P+ 1 80.9736 2.63
  92.0495 C6H6N+ 2 92.0495 0.12
  96.9508 H2O2PS+ 1 96.9508 0.39
  102.0338 C7H4N+ 2 102.0338 0.17
  109.0049 C2H6O3P+ 1 109.0049 -0.18
  110.9665 CH4O2PS+ 1 110.9664 0.41
  114.9614 H4O3PS+ 1 114.9613 0.32
  118.0527 C7H6N2+ 2 118.0525 1.53
  119.0605 C7H7N2+ 1 119.0604 0.77
  120.0444 C3H9N2OP+ 2 120.0447 -2.71
  129.0448 C8H5N2+ 1 129.0447 0.21
  130.0401 CH10N2O3S+ 1 130.0407 -4.48
  147.0554 C8H7N2O+ 1 147.0553 0.88
  163.033 C8H7N2S+ 1 163.0324 3.38
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  64.9787 28856674 328
  65.0386 20510736 233
  75.0229 4087677.5 46
  77.0386 930796.9 10
  78.0339 1158413.8 13
  78.9402 24991086 284
  80.9738 4186081.5 47
  92.0495 35184796 400
  96.9508 84447600 961
  102.0338 12546196 142
  109.0049 889984.6 10
  110.9665 2004620.2 22
  114.9614 25011408 284
  118.0527 1727601.2 19
  119.0605 87759864 999
  120.0444 2690849 30
  129.0448 24098532 274
  130.0401 28759614 327
  147.0554 7658420 87
  163.033 1773112.1 20
//