ACCESSION: MSBNK-Eawag-EQ01136206
RECORD_TITLE: Etrimfos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00b9-9800000000-a0af83c124babf30a3db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.05
  62.0186 C2H6S+ 1 62.0185 2.77
  68.0131 C3H2NO+ 1 68.0131 0.66
  78.9943 CH4O2P+ 1 78.9943 -0.01
  93.0103 C2H6O2P+ 1 93.01 3.56
  100.0395 H9N2O2P+ 2 100.0396 -0.99
  109.0051 C2H6O3P+ 1 109.0049 1.52
  110.9665 CH4O2PS+ 1 110.9664 0.78
  124.9821 C2H6O2PS+ 1 124.9821 0.43
  127.0155 C2H8O4P+ 1 127.0155 0.55
  128.9773 CH6O3PS+ 1 128.977 2.4
  142.9927 C2H8O3PS+ 1 142.9926 0.39
  157.0083 C3H10O3PS+ 2 157.0083 -0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0495 38521996 378
  62.0186 11232787 110
  68.0131 24642312 242
  78.9943 101633760 999
  93.0103 4864767 47
  100.0395 2405772.5 23
  109.0051 11778835 115
  110.9665 18450154 181
  124.9821 80100560 787
  127.0155 19841324 195
  128.9773 6710928 65
  142.9927 25657620 252
  157.0083 4793052 47
//