ACCESSION: MSBNK-Eawag-EQ00317856
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-00si-6930000000-6c266861bf46a221e4cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0344 C3H5O- 1 57.0346 -3.73
  65.9985 C3NO- 1 65.9985 -0.29
  66.0349 C4H4N- 1 66.0349 -0.43
  67.0188 C4H3O- 1 67.0189 -1.4
  82.0296 C4H4NO- 1 82.0298 -2.29
  92.0505 C6H6N- 1 92.0506 -0.94
  94.0299 C5H4NO- 1 94.0298 0.94
  109.0295 C6H5O2- 2 109.0295 -0.17
  120.0092 C6H2NO2- 1 120.0091 0.57
  120.0455 C7H6NO- 1 120.0455 0.5
  120.0818 C8H10N- 1 120.0819 -0.91
  134.0248 C7H4NO2- 1 134.0248 0.15
  135.0328 C7H5NO2- 1 135.0326 1.41
  178.0875 C10H12NO2- 1 178.0874 0.55
  220.0979 C12H14NO3- 1 220.0979 -0.17
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0344 49525.4 15
  65.9985 2914354 910
  66.0349 218462.5 68
  67.0188 106350.8 33
  82.0296 139812 43
  92.0505 286186 89
  94.0299 49878.5 15
  109.0295 613323.9 191
  120.0092 996828 311
  120.0455 67452 21
  120.0818 89820 28
  134.0248 3197702 999
  135.0328 207895.8 64
  178.0875 321021.3 100
  220.0979 2076757.9 648
//
