ACCESSION: MSBNK-Eawag-EQ01089301
RECORD_TITLE: Fenoxaprop-P-ethyl; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-03di-0009000000-b60e5156cae4471a103d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  288.0423 C15H11ClNO3+ 2 288.0422 0.26
  362.079 C18H17ClNO5+ 1 362.079 0.04
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  288.0423 5991829 64
  362.079 93224784 999
//