ACCESSION: MSBNK-Eawag-EQ01135906
RECORD_TITLE: EPN; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-9600000000-931f8b313115f02bf584
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 2 51.0229 3.17
  53.0386 C4H5+ 2 53.0386 0.93
  62.9453 PS+ 1 62.9453 0.59
  64.0306 C5H4+ 1 64.0308 -1.79
  65.0387 C5H5+ 2 65.0386 1.24
  66.0465 CH9NP+ 2 66.0467 -3.41
  75.023 C6H3+ 2 75.0229 1.21
  76.031 C6H4+ 2 76.0308 2.75
  77.0386 C6H5+ 2 77.0386 0.38
  78.0464 C6H6+ 2 78.0464 0.51
  79.0544 C6H7+ 2 79.0542 2.19
  81.0338 CH8NOP+ 2 81.0338 0.19
  92.0259 C2H7NOP+ 2 92.026 -1.23
  94.0414 C6H6O+ 2 94.0413 0.95
  95.0491 C6H7O+ 2 95.0491 -0.23
  107.0046 C6H4P+ 1 107.0045 1.08
  108.0028 C6H4S+ 2 108.0028 -0.43
  110.0186 C6H6S+ 2 110.0185 0.74
  123.0316 C6H5NO2+ 1 123.0315 1.05
  138.9767 C6H4PS+ 1 138.9766 0.51
  139.9845 C6H5PS+ 1 139.9844 0.84
  141.0698 C11H9+ 2 141.0699 -0.72
  153.9639 C6H3OPS+ 1 153.9637 1.69
  154.9718 C6H4OPS+ 1 154.9715 2.18
  156.9873 C6H6OPS+ 1 156.9871 1.01
  159.0209 C6H8O3P+ 1 159.0206 2
  170.0283 C11H7P+ 1 170.028 1.8
  171.9748 C6H5O2PS+ 1 171.9742 3.06
  189.014 C7H10O2PS+ 1 189.0134 3.63
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  51.0231 52067.8 53
  53.0386 149115.1 152
  62.9453 939696.1 960
  64.0306 68397.8 69
  65.0387 85947.5 87
  66.0465 95546.7 97
  75.023 190481.5 194
  76.031 61722.8 63
  77.0386 347579.9 355
  78.0464 404067.7 412
  79.0544 46555.8 47
  81.0338 14866.5 15
  92.0259 114417.4 116
  94.0414 795954.8 813
  95.0491 160299.3 163
  107.0046 22465.2 22
  108.0028 19552.9 19
  110.0186 977755.8 999
  123.0316 189850.5 193
  138.9767 248403 253
  139.9845 39726.9 40
  141.0698 30742.5 31
  153.9639 23830 24
  154.9718 118842.7 121
  156.9873 571934.9 584
  159.0209 28120 28
  170.0283 21070 21
  171.9748 38671.7 39
  189.014 37421 38
//