ACCESSION: MSBNK-Eawag-EQ00317858
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 150%; 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 3178
CH$NAME: Tepraloxydim
CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)-
CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H24ClNO4
CH$EXACT_MASS: 341.1393859
CH$SMILES: CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOCC=CCl
CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,19H,2,4-5,7-11H2,1H3
CH$LINK: PUBCHEM CID:136055781
CH$LINK: INCHIKEY PHXHZCIAPNNPTQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 38772537
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
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 10.003 min
MS$FOCUSED_ION: BASE_PEAK 340.1321
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 110160583.24
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: splash10-014i-9100000000-d1f7e21efbd76cdd7444
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -3.21
  65.9985 C3NO- 1 65.9985 0.05
  120.009 C6H2NO2- 1 120.0091 -0.89
  134.0247 C7H4NO2- 1 134.0248 -0.31
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  50.0035 142085.7 25
  65.9985 5547510 999
  120.009 440087.8 79
  134.0247 657546.9 118
//
