ACCESSION: MSBNK-Eawag-EQ01089302
RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-000i-0092000000-1433168cc5e5b80240ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.049 C8H7O+ 2 119.0491 -0.83
  121.0647 C8H9O+ 2 121.0648 -0.53
  238.0497 C14H8NO3+ 1 238.0499 -0.83
  244.0522 C14H11ClNO+ 2 244.0524 -0.83
  260.0471 C14H11ClNO2+ 2 260.0473 -0.88
  270.0313 C18H6O3+ 2 270.0311 0.74
  288.0421 C15H11ClNO3+ 2 288.0422 -0.38
  334.0475 C16H13ClNO5+ 1 334.0477 -0.63
  362.0791 C18H17ClNO5+ 1 362.079 0.29
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  119.049 2055968.8 33
  121.0647 2725368.8 44
  238.0497 1731818.2 28
  244.0522 3665483 60
  260.0471 1515429.1 24
  270.0313 963760.9 15
  288.0421 60600412 999
  334.0475 1838749.6 30
  362.0791 17679264 291
//