ACCESSION: MSBNK-Eawag-EQ01135908
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0hk9-9000000000-e91db0f380b25d4af371
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 0.63
  52.0309 C4H4+ 2 52.0308 2.18
  53.0386 C4H5+ 2 53.0386 1.29
  55.0179 C3H3O+ 1 55.0178 1.72
  62.9453 PS+ 1 62.9453 0.47
  63.023 C5H3+ 2 63.0229 0.93
  64.0309 C5H4+ 2 64.0308 1.54
  65.0386 C5H5+ 2 65.0386 1
  66.0464 CH9NP+ 2 66.0467 -4.22
  68.9797 C3HS+ 1 68.9793 4.73
  74.0151 C6H2+ 2 74.0151 0.45
  75.023 C6H3+ 2 75.0229 1.52
  76.0306 C6H4+ 1 76.0308 -1.66
  77.0386 C6H5+ 2 77.0386 0.48
  78.0465 C6H6+ 2 78.0464 1.1
  81.0338 CH8NOP+ 2 81.0338 0.38
  94.0414 C6H6O+ 2 94.0413 1.36
  95.0492 C6H7O+ 2 95.0491 0.49
  97.0107 CH8NPS+ 2 97.011 -2.91
  108.0033 C6H4S+ 2 108.0028 4.58
  110.0185 C6H6S+ 2 110.0185 0.26
  115.0544 C9H7+ 2 115.0542 1.12
  138.977 C6H4PS+ 1 138.9766 2.7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0151 185846.9 245
  51.023 757140.3 999
  52.0309 39154.5 51
  53.0386 167756.5 221
  55.0179 46467.9 61
  62.9453 572287.9 755
  63.023 179868.5 237
  64.0309 35526.9 46
  65.0386 334279.1 441
  66.0464 529396.2 698
  68.9797 28455.3 37
  74.0151 35176.7 46
  75.023 314108.6 414
  76.0306 65701.5 86
  77.0386 670237.9 884
  78.0465 455411.3 600
  81.0338 27184.8 35
  94.0414 203428.4 268
  95.0492 178712.6 235
  97.0107 30702 40
  108.0033 31652 41
  110.0185 237693.3 313
  115.0544 35634.1 47
  138.977 24493.7 32
//