ACCESSION: MSBNK-Eawag-EQ01139602
RECORD_TITLE: Quinalphos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-01ot-0980000000-3f4d02b40c6958f7c139
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9507 H2O2PS+ 1 96.9508 -0.4
  109.0051 C2H6O3P+ 1 109.0049 1.43
  114.9614 H4O3PS+ 1 114.9613 0.51
  124.9821 C2H6O2PS+ 1 124.9821 0
  147.0552 C8H7N2O+ 1 147.0553 -0.68
  153.0133 C4H10O2PS+ 1 153.0134 -0.72
  163.0324 C8H7N2S+ 1 163.0324 -0.56
  224.9881 C8H6N2O2PS+ 2 224.9882 -0.3
  242.9987 C8H8N2O3PS+ 2 242.9988 -0.38
  253.0191 C10H10N2O2PS+ 1 253.0195 -1.65
  271.03 C10H12N2O3PS+ 1 271.0301 -0.12
  299.0613 C12H16N2O3PS+ 1 299.0614 -0.18
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  96.9507 12323189 155
  109.0051 1747960.1 21
  114.9614 10612031 133
  124.9821 18502560 232
  147.0552 79393576 999
  153.0133 10127876 127
  163.0324 71351720 897
  224.9881 8350011.5 105
  242.9987 66856684 841
  253.0191 3958400.2 49
  271.03 41342996 520
  299.0613 67916280 854
//