ACCESSION: MSBNK-Eawag-EQ01135901
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 15%; 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 11359

CH$NAME: EPN
CH$NAME: O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate
CH$NAME: ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄NO₄PS
CH$EXACT_MASS: 323.0381
CH$SMILES: CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
CH$LINK: CAS 2104-64-5
CH$LINK: CHEBI 34733
CH$LINK: KEGG C14434
CH$LINK: PUBCHEM CID:16421
CH$LINK: INCHIKEY AIGRXSNSLVJMEA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15571

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-352
AC$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 12.283 min

MS$FOCUSED_ION: BASE_PEAK 334.1681
MS$FOCUSED_ION: PRECURSOR_M/Z 324.0454
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$SPLASH: splash10-00di-0049000000-ae09a4a8b5494520ae0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  185.0186 C8H10OPS+ 1 185.0184 0.87
  278.0032 C12H9NO3PS+ 1 278.0035 -1.23
  296.0141 C12H11NO4PS+ 1 296.0141 0.07
  324.0455 C14H15NO4PS+ 1 324.0454 0.19
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  185.0186 196383.1 28
  278.0032 229138.1 33
  296.0141 2927723.5 424
  324.0455 6892421.5 999
//