ACCESSION: MSBNK-Eawag-EQ01136203
RECORD_TITLE: Etrimfos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00xr-1930000000-50952e664434d6f98930
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.41
  68.0132 C3H2NO+ 1 68.0131 1.67
  78.9945 CH4O2P+ 1 78.9943 2.02
  84.0809 C5H10N+ 2 84.0808 1.11
  109.0053 C2H6O3P+ 1 109.0049 3.34
  110.9665 CH4O2PS+ 1 110.9664 0.57
  123.0553 C6H7N2O+ 1 123.0553 -0.18
  124.9822 C2H6O2PS+ 1 124.9821 0.8
  127.0156 C2H8O4P+ 1 127.0155 1.27
  142.9929 C2H8O3PS+ 1 142.9926 1.57
  151.0868 C2H17NO4S+ 2 151.0873 -3.17
  155.0814 C7H11N2O2+ 1 155.0815 -0.9
  157.0081 C3H10O3PS+ 2 157.0083 -1.2
  164.0473 C5H11NO3P+ 2 164.0471 0.88
  166.9927 C4H8O3PS+ 2 166.9926 0.32
  181.0745 C5H14N2O3P+ 1 181.0737 4.83
  233.0145 C7H10N2O3PS+ 1 233.0144 0.53
  265.0409 C8H14N2O4PS+ 1 265.0406 1.09
  293.0718 C10H18N2O4PS+ 1 293.0719 -0.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0496 23951020 89
  68.0132 9290827 34
  78.9945 11481706 43
  84.0809 26364426 98
  109.0053 8172647 30
  110.9665 2798385.8 10
  123.0553 22374916 83
  124.9822 266302704 999
  127.0156 11705258 43
  142.9929 106809816 400
  151.0868 2734492 10
  155.0814 12863809 48
  157.0081 12039768 45
  164.0473 36968500 138
  166.9927 4783890 17
  181.0745 13720590 51
  233.0145 41326192 155
  265.0409 140054080 525
  293.0718 17734988 66
//