ACCESSION: MSBNK-Eawag-EQ01089303
RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10893

CH$NAME: Fenoxaprop-P-ethyl
CH$NAME: Fenoxaprop-ethyl
CH$NAME: ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₆ClNO₅
CH$EXACT_MASS: 361.0717003
CH$SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3
CH$LINK: CAS 66441-23-4
CH$LINK: CHEBI 5008
CH$LINK: KEGG C11024
CH$LINK: PUBCHEM CID:47938
CH$LINK: INCHIKEY PQKBPHSEKWERTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43609

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$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 13.081 min

MS$FOCUSED_ION: BASE_PEAK 362.079
MS$FOCUSED_ION: PRECURSOR_M/Z 362.079
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 3.15.1.1

PK$SPLASH: splash10-00ri-1690000000-70fa2b1d514eb1a32af2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.34
  65.0386 C5H5+ 1 65.0386 -0.31
  73.0283 C3H5O2+ 1 73.0284 -1.17
  91.0542 C7H7+ 1 91.0542 0.17
  93.0697 C7H9+ 1 93.0699 -2.13
  94.0413 C6H6O+ 1 94.0413 -0.47
  95.0491 C6H7O+ 1 95.0491 -0.96
  103.0542 C8H7+ 1 103.0542 -0.13
  107.049 C7H7O+ 1 107.0491 -1.76
  119.0492 C8H7O+ 2 119.0491 0.19
  120.0568 C8H8O+ 1 120.057 -1.41
  121.0648 C8H9O+ 2 121.0648 0.1
  139.9898 C6H3ClNO+ 2 139.9898 0.3
  167.9845 C7H3ClNO2+ 2 167.9847 -1.22
  181.089 C13H11N+ 1 181.0886 2.28
  209.047 C13H7NO2+ 1 209.0471 -0.65
  209.0832 C14H11NO+ 1 209.0835 -1.35
  229.0285 C13H8ClNO+ 2 229.0289 -1.52
  238.0499 C14H8NO3+ 1 238.0499 -0.06
  244.0162 C13H7ClNO2+ 2 244.016 0.83
  244.0523 C14H11ClNO+ 2 244.0524 -0.33
  260.0472 C14H11ClNO2+ 2 260.0473 -0.29
  261.0186 C13H8ClNO3+ 2 261.0187 -0.28
  262.0269 C13H9ClNO3+ 2 262.0265 1.22
  288.0422 C15H11ClNO3+ 2 288.0422 0.15
  334.0487 C16H13ClNO5+ 1 334.0477 3.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0179 378026.6 21
  65.0386 405705.3 23
  73.0283 415909.2 23
  91.0542 4307693.5 247
  93.0697 815740.2 46
  94.0413 398736.9 22
  95.0491 588452.5 33
  103.0542 2701614.5 155
  107.049 292728.8 16
  119.0492 8975694 516
  120.0568 1995442.1 114
  121.0648 9784233 562
  139.9898 427645 24
  167.9845 2062258 118
  181.089 321027.8 18
  209.047 593029.6 34
  209.0832 1266302.1 72
  229.0285 415108.9 23
  238.0499 2779258.8 159
  244.0162 1819843.9 104
  244.0523 4807019 276
  260.0472 5277838 303
  261.0186 1690571.8 97
  262.0269 1356323.2 78
  288.0422 17369950 999
  334.0487 517145.7 29
//