ACCESSION: MSBNK-Eawag-EQ01135903
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-1910000000-346d62dcf7cb5edddd96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9454 PS+ 1 62.9453 1.56
  79.0541 C6H7+ 1 79.0542 -2.15
  94.0413 C6H6O+ 2 94.0413 -0.02
  123.0315 C6H5NO2+ 1 123.0315 -0.07
  138.9767 C6H4PS+ 1 138.9766 0.51
  139.0087 C6H5NOS+ 1 139.0086 0.11
  140.0342 C6H6NO3+ 1 140.0342 -0.19
  141.0099 C6H6O2P+ 1 141.01 -0.33
  156.0112 C6H6NO2S+ 1 156.0114 -1.2
  156.9872 C6H6OPS+ 1 156.9871 0.23
  159.0206 C6H8O3P+ 1 159.0206 0.08
  171.974 C6H5O2PS+ 1 171.9742 -1.46
  174.9982 C6H8O2PS+ 1 174.9977 3.06
  189.0135 C7H10O2PS+ 1 189.0134 0.48
  199.9569 C6H3NO3PS+ 2 199.9566 1.52
  216.0337 C12H9O2P+ 1 216.0335 0.86
  217.9665 C10H2O4S+ 2 217.9668 -1.74
  232.01 C12H9OPS+ 1 232.0106 -2.61
  262.0264 C12H9NO4P+ 1 262.0264 0.24
  278.0037 C12H9NO3PS+ 1 278.0035 0.63
  296.0135 C12H11NO4PS+ 1 296.0141 -1.99
  310.0302 C13H13NO4PS+ 1 310.0297 1.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  62.9454 106356 29
  79.0541 73577.4 20
  94.0413 467493.4 130
  123.0315 276928.1 77
  138.9767 55637.3 15
  139.0087 38401.3 10
  140.0342 316563.5 88
  141.0099 75709.1 21
  156.0112 135929.3 38
  156.9872 3572265.2 999
  159.0206 196117 54
  171.974 77504.2 21
  174.9982 24385.8 6
  189.0135 228891 64
  199.9569 34457 9
  216.0337 32575.6 9
  217.9665 100234.5 28
  232.01 30617.1 8
  262.0264 214162.6 59
  278.0037 473376.7 132
  296.0135 179300.8 50
  310.0302 31588.9 8
//