ACCESSION: MSBNK-Eawag-EQ01136208
RECORD_TITLE: Etrimfos; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-05r0-9000000000-8a1cb3b9ac6af4555d1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.02
  62.0184 C2H6S+ 1 62.0185 -0.79
  62.9993 CH4OP+ 1 62.9994 -1.61
  68.0132 C3H2NO+ 1 68.0131 1.11
  78.9943 CH4O2P+ 1 78.9943 -0.11
  93.01 C2H6O2P+ 1 93.01 0.19
  110.9664 CH4O2PS+ 1 110.9664 0.16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0495 15738728 558
  62.0184 2075931.2 73
  62.9993 8012147 284
  68.0132 17999648 638
  78.9943 28157052 999
  93.01 2778970 98
  110.9664 2174555.5 77
//