ACCESSION: MSBNK-Eawag-EQ01135905
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-08fu-7900000000-9e12586ce4d9c5affc39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.43
  62.9453 PS+ 1 62.9453 0.35
  64.0309 C5H4+ 2 64.0308 2.5
  75.023 C6H3+ 2 75.0229 1.31
  76.0307 C6H4+ 2 76.0308 -0.76
  77.0386 C6H5+ 2 77.0386 0.58
  78.0465 C6H6+ 2 78.0464 1.3
  79.0543 C6H7+ 2 79.0542 1.23
  92.0257 C6H4O+ 2 92.0257 0.41
  94.0414 C6H6O+ 2 94.0413 0.79
  95.0491 C6H7O+ 2 95.0491 -0.79
  109.0108 C6H5S+ 2 109.0106 1.35
  110.0186 C6H6S+ 2 110.0185 0.81
  123.0316 C6H5NO2+ 1 123.0315 0.62
  138.9767 C6H4PS+ 1 138.9766 0.62
  139.0086 C6H5NOS+ 1 139.0086 -0.22
  139.9846 C6H5PS+ 1 139.9844 1.38
  140.0345 C6H6NO3+ 1 140.0342 2.21
  141.0101 C6H6O2P+ 1 141.01 0.75
  153.9641 C6H3OPS+ 1 153.9637 2.98
  154.9716 C6H4OPS+ 1 154.9715 0.9
  156.9873 C6H6OPS+ 1 156.9871 0.81
  159.021 C6H8O3P+ 1 159.0206 2.67
  169.0652 C8H12NOP+ 2 169.0651 0.79
  171.9745 C6H5O2PS+ 1 171.9742 1.56
  184.0346 C8H11NPS+ 2 184.0344 0.65
  189.0138 C7H10O2PS+ 1 189.0134 2.26
  216.0341 C12H9O2P+ 1 216.0335 2.77
  232.011 C12H9OPS+ 1 232.0106 1.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0386 82377.4 69
  62.9453 741170.1 623
  64.0309 14267.8 11
  75.023 91423.8 76
  76.0307 29173 24
  77.0386 149759.3 125
  78.0465 164634.6 138
  79.0543 43477.8 36
  92.0257 109725.4 92
  94.0414 668270.9 561
  95.0491 88269.6 74
  109.0108 25724.6 21
  110.0186 533361.4 448
  123.0316 260717.5 219
  138.9767 222841 187
  139.0086 34131.8 28
  139.9846 68373 57
  140.0345 25783.9 21
  141.0101 25901 21
  153.9641 24089 20
  154.9716 118867.6 99
  156.9873 1188165 999
  159.021 54574.9 45
  169.0652 19035.8 16
  171.9745 80087.7 67
  184.0346 18700.3 15
  189.0138 74427.9 62
  216.0341 37821.1 31
  232.011 21006.1 17
//