ACCESSION: MSBNK-Eawag-EQ01135904
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-14750325a9def2c7e570
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.58
  62.9453 PS+ 1 62.9453 0.47
  75.0229 C6H3+ 2 75.0229 -0.72
  77.0386 C6H5+ 2 77.0386 -0.01
  78.0463 C6H6+ 2 78.0464 -0.85
  79.0542 C6H7+ 2 79.0542 0.17
  92.0258 C6H4O+ 2 92.0257 1.15
  94.0414 C6H6O+ 2 94.0413 0.71
  95.0492 C6H7O+ 2 95.0491 0.65
  110.0186 C6H6S+ 2 110.0185 0.88
  123.0316 C6H5NO2+ 1 123.0315 0.74
  138.9766 C6H4PS+ 1 138.9766 0.07
  139.0087 C6H5NOS+ 1 139.0086 0.44
  139.9845 C6H5PS+ 1 139.9844 0.73
  140.0343 C6H6NO3+ 1 140.0342 0.69
  141.0102 C6H6O2P+ 1 141.01 1.72
  153.964 C6H3OPS+ 1 153.9637 2.09
  154.9714 C6H4OPS+ 1 154.9715 -0.38
  156.0114 C6H6NO2S+ 1 156.0114 0.16
  156.9872 C6H6OPS+ 1 156.9871 0.62
  159.0208 C6H8O3P+ 1 159.0206 1.32
  171.9745 C6H5O2PS+ 1 171.9742 1.38
  174.9983 C6H8O2PS+ 1 174.9977 3.49
  189.0135 C7H10O2PS+ 1 189.0134 0.48
  199.9568 C6H3NO3PS+ 2 199.9566 1.13
  216.0341 C12H9O2P+ 1 216.0335 2.84
  232.0103 C12H9OPS+ 1 232.0106 -1.49
  234.0447 C12H11O3P+ 1 234.044 3.05
  262.026 C12H9NO4P+ 1 262.0264 -1.39
  278.0033 C12H9NO3PS+ 1 278.0035 -0.68
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0385 25202.7 8
  62.9453 566522.1 181
  75.0229 50239.2 16
  77.0386 69493.8 22
  78.0463 55429.3 17
  79.0542 83901.1 26
  92.0258 69673.1 22
  94.0414 797974.5 255
  95.0492 36126.4 11
  110.0186 298492.4 95
  123.0316 348770.9 111
  138.9766 219570.6 70
  139.0087 48283.5 15
  139.9845 57938.9 18
  140.0343 126633 40
  141.0102 47482.4 15
  153.964 24718.3 7
  154.9714 82657.1 26
  156.0114 24902.2 7
  156.9872 3125334.5 999
  159.0208 135346.9 43
  171.9745 145473.8 46
  174.9983 23477.1 7
  189.0135 199867.1 63
  199.9568 34895.5 11
  216.0341 85314.9 27
  232.0103 81826.6 26
  234.0447 42544.6 13
  262.026 88169.4 28
  278.0033 93885.9 30
//