ACCESSION: MSBNK-Eawag-EQ01136202
RECORD_TITLE: Etrimfos; 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 11362

CH$NAME: Etrimfos
CH$NAME: (6-ethoxy-2-ethylpyrimidin-4-yl)oxy-dimethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₇N₂O₄PS
CH$EXACT_MASS: 292.0647
CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
CH$LINK: CAS 38260-54-7
CH$LINK: CHEBI 82124
CH$LINK: KEGG C18985
CH$LINK: PUBCHEM CID:37995
CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34830

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$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 10.931 min

MS$FOCUSED_ION: BASE_PEAK 293.0719
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0719
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$SPLASH: splash10-00kf-0190000000-880a1d4fc56ad4071a07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.93
  84.0807 C5H10N+ 2 84.0808 -0.43
  124.9822 C2H6O2PS+ 1 124.9821 0.74
  142.993 C2H8O3PS+ 1 142.9926 2.74
  151.0875 C2H17NO4S+ 1 151.0873 1.27
  164.0468 C9H8O3+ 2 164.0468 -0.2
  181.0738 C5H14N2O3P+ 2 181.0737 0.62
  233.0146 C7H10N2O3PS+ 1 233.0144 0.92
  265.041 C8H14N2O4PS+ 1 265.0406 1.32
  293.0722 C10H18N2O4PS+ 1 293.0719 0.94
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0495 3657236 8
  84.0807 21993740 54
  124.9822 74275952 182
  142.993 28206706 69
  151.0875 3407628 8
  164.0468 9515251 23
  181.0738 10318751 25
  233.0146 20333640 49
  265.041 335111904 823
  293.0722 406409184 999
//