ACCESSION: MSBNK-Eawag-EQ01136205
RECORD_TITLE: Etrimfos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00fr-4900000000-3a824187c16af57fefcc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.39
  62.0185 C2H6S+ 1 62.0185 -0.24
  68.0132 C3H2NO+ 1 68.0131 1.56
  78.9944 CH4O2P+ 1 78.9943 0.28
  94.0055 CH5NO2P+ 1 94.0052 2.44
  100.0395 H9N2O2P+ 2 100.0396 -1.37
  109.0049 C2H6O3P+ 1 109.0049 0.26
  110.9666 CH4O2PS+ 1 110.9664 1.67
  123.0552 C6H7N2O+ 1 123.0553 -0.36
  124.9821 C2H6O2PS+ 1 124.9821 0.49
  127.0156 C2H8O4P+ 1 127.0155 0.79
  128.9774 CH6O3PS+ 1 128.977 3.11
  142.9928 C2H8O3PS+ 1 142.9926 0.93
  157.0083 C3H10O3PS+ 2 157.0083 0.35
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 56655260 281
  62.0185 14775788 73
  68.0132 28264148 140
  78.9944 107767688 535
  94.0055 3902036.2 19
  100.0395 7744742.5 38
  109.0049 24612080 122
  110.9666 21640786 107
  123.0552 9210839 45
  124.9821 201179200 999
  127.0156 40729200 202
  128.9774 7475974.5 37
  142.9928 60145244 298
  157.0083 9225682 45
//