ACCESSION: MSBNK-Eawag-EQ01135907
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-01t9-9100000000-2e173ce6ddec864ef1cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.86
  51.0229 C4H3+ 1 51.0229 0.18
  53.0386 C4H5+ 2 53.0386 1.22
  62.9453 PS+ 1 62.9453 0.47
  63.023 C5H3+ 2 63.0229 1.59
  64.0309 C5H4+ 2 64.0308 1.78
  65.0386 C5H5+ 2 65.0386 0.88
  66.0464 CH9NP+ 2 66.0467 -4.1
  75.0229 C6H3+ 2 75.0229 0.3
  76.0307 C6H4+ 2 76.0308 -0.16
  77.0386 C6H5+ 2 77.0386 0.68
  78.0465 C6H6+ 2 78.0464 0.81
  79.0543 C6H7+ 2 79.0542 0.75
  92.0261 C2H7NOP+ 2 92.026 1.59
  94.0414 C6H6O+ 2 94.0413 0.55
  95.0492 C6H7O+ 2 95.0491 1.05
  97.0108 CH8NPS+ 2 97.011 -1.65
  107.0048 C6H4P+ 1 107.0045 2.58
  108.0029 C6H4S+ 2 108.0028 0.41
  109.0107 C6H5S+ 2 109.0106 0.86
  110.0186 C6H6S+ 2 110.0185 0.95
  123.0319 C6H5NO2+ 1 123.0315 3.1
  154.9719 C6H4OPS+ 1 154.9715 2.87
  156.9876 C6H6OPS+ 1 156.9871 2.56
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0151 56682.2 85
  51.0229 233919.1 350
  53.0386 174192.5 261
  62.9453 634432.7 951
  63.023 125862.9 188
  64.0309 53697.5 80
  65.0386 240309 360
  66.0464 334581.8 501
  75.0229 313744.4 470
  76.0307 69252.4 103
  77.0386 636408.4 954
  78.0465 483608.6 725
  79.0543 24249.7 36
  92.0261 28870.7 43
  94.0414 460635.1 690
  95.0492 264320.4 396
  97.0108 41479 62
  107.0048 28057.6 42
  108.0029 23339 35
  109.0107 68166.6 102
  110.0186 666153.8 999
  123.0319 23379 35
  154.9719 42340.2 63
  156.9876 30809.2 46
//