ACCESSION: MSBNK-Eawag-EQ01136204
RECORD_TITLE: Etrimfos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-2900000000-4d73279afe38c1d8f953
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.25
  62.0186 C2H6S+ 1 62.0185 2.22
  68.0131 C3H2NO+ 1 68.0131 -0.01
  78.9944 CH4O2P+ 1 78.9943 0.57
  84.0808 C5H10N+ 2 84.0808 0.57
  94.0053 CH5NO2P+ 2 94.0052 0.74
  109.0051 C2H6O3P+ 1 109.0049 1.52
  110.9666 CH4O2PS+ 1 110.9664 1.88
  123.0552 C6H7N2O+ 1 123.0553 -0.55
  124.9821 C2H6O2PS+ 1 124.9821 0.55
  127.0156 C2H8O4P+ 1 127.0155 1.21
  128.9771 CH6O3PS+ 1 128.977 1.22
  134.9671 C3H4O2PS+ 1 134.9664 4.91
  142.9928 C2H8O3PS+ 1 142.9926 1.03
  155.0814 C7H11N2O2+ 1 155.0815 -0.9
  157.0086 C3H10O3PS+ 1 157.0083 1.91
  164.0473 C5H11NO3P+ 2 164.0471 1.07
  166.9925 C4H8O3PS+ 2 166.9926 -0.5
  233.0153 C7H10N2O3PS+ 1 233.0144 3.94
  265.0406 C8H14N2O4PS+ 1 265.0406 -0.06
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.0495 52760000 154
  62.0186 9203380 26
  68.0131 26298692 77
  78.9944 65092704 190
  84.0808 13621292 39
  94.0053 4249185.5 12
  109.0051 24589376 72
  110.9666 11098080 32
  123.0552 20715474 60
  124.9821 340786880 999
  127.0156 39895588 116
  128.9771 5487578 16
  134.9671 2874775.5 8
  142.9928 122776152 359
  155.0814 8627629 25
  157.0086 15835552 46
  164.0473 19974728 58
  166.9925 2496185.2 7
  233.0153 12680992 37
  265.0406 12389374 36
//