ACCESSION: MSBNK-Eawag-EQ01135909
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0v00-9000000000-d797f83a495f131b2629
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.16
  51.023 C4H3+ 1 51.0229 0.86
  52.0309 C4H4+ 2 52.0308 2.84
  53.0023 C3HO+ 1 53.0022 2.17
  53.0387 C4H5+ 2 53.0386 1.44
  55.0179 C3H3O+ 1 55.0178 0.89
  62.9454 PS+ 1 62.9453 1.08
  63.0229 C5H3+ 2 63.0229 0.08
  65.0386 C5H5+ 2 65.0386 1
  66.0465 CH9NP+ 2 66.0467 -3.64
  68.9796 C3HS+ 1 68.9793 4.28
  74.0152 C6H2+ 2 74.0151 1.38
  75.023 C6H3+ 2 75.0229 1.42
  76.0311 C6H4+ 2 76.0308 4.06
  77.0386 C6H5+ 2 77.0386 0.68
  78.0465 C6H6+ 2 78.0464 0.91
  81.0338 CH8NOP+ 2 81.0338 0.19
  94.0414 C6H6O+ 2 94.0413 0.63
  95.0492 C6H7O+ 2 95.0491 0.17
  108.0025 C6H4S+ 1 108.0028 -2.98
  109.0105 C6H5S+ 2 109.0106 -1.17
  115.0541 C9H7+ 2 115.0542 -1.33
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0152 304260.2 331
  51.023 916085.2 999
  52.0309 59728.5 65
  53.0023 26957.9 29
  53.0387 108510 118
  55.0179 20884.1 22
  62.9454 417211.1 454
  63.0229 182739.8 199
  65.0386 287429.2 313
  66.0465 355794.3 387
  68.9796 29047.6 31
  74.0152 104905.4 114
  75.023 281866.7 307
  76.0311 23756.6 25
  77.0386 331955.7 362
  78.0465 210772.4 229
  81.0338 21500.2 23
  94.0414 65190.8 71
  95.0492 113228.9 123
  108.0025 21299.8 23
  109.0105 16883.8 18
  115.0541 18278.7 19
//