ACCESSION: MSBNK-Eawag-EQ01135902
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-052b-0690000000-a2bd652944da9ea848ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 2 79.0542 -0.8
  94.0414 C6H6O+ 2 94.0413 1.19
  123.0316 C6H5NO2+ 1 123.0315 1.17
  140.0343 C6H6NO3+ 1 140.0342 0.69
  141.0103 C6H6O2P+ 1 141.01 2.05
  156.0114 C6H6NO2S+ 1 156.0114 0.16
  156.9872 C6H6OPS+ 1 156.9871 0.23
  173.9901 C6H7O2PS+ 1 173.9899 1.22
  185.0186 C8H10OPS+ 1 185.0184 1.03
  262.0261 C12H9NO4P+ 1 262.0264 -0.93
  278.0037 C12H9NO3PS+ 1 278.0035 0.63
  296.0142 C12H11NO4PS+ 1 296.0141 0.28
  324.0464 C14H15NO4PS+ 1 324.0454 3.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0542 57910.1 17
  94.0414 81853 24
  123.0316 127859 38
  140.0343 336520.6 101
  141.0103 45172.2 13
  156.0114 305273.6 92
  156.9872 2016700.8 609
  173.9901 51386.7 15
  185.0186 191456.3 57
  262.0261 137397 41
  278.0037 687575.9 207
  296.0142 3305647.8 999
  324.0464 159597.8 48
//