ACCESSION: MSBNK-Eawag-EQ00317853
RECORD_TITLE: Tepraloxydim; 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 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 45 % (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: splash10-0002-0290000000-9325a0d9277d9b32d411
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9982 C3NO- 1 65.9985 -4.57
  92.0505 C6H6N- 1 92.0506 -1.02
  108.0454 C6H6NO- 1 108.0455 -0.92
  109.0291 C6H5O2- 1 109.0295 -3.67
  110.0611 C6H8NO- 1 110.0611 -0.77
  134.0248 C7H4NO2- 1 134.0248 0.03
  145.0534 C9H7NO- 1 145.0533 0.81
  153.092 C9H13O2- 2 153.0921 -0.44
  163.064 C9H9NO2- 1 163.0639 0.8
  165.0795 C9H11NO2- 1 165.0795 -0.24
  176.1078 C11H14NO- 1 176.1081 -1.36
  195.1027 C11H15O3- 2 195.1027 0.27
  206.1185 C12H16NO2- 1 206.1187 -0.87
  220.0978 C12H14NO3- 1 220.0979 -0.45
  221.1184 C13H17O3- 2 221.1183 0.38
  248.1292 C14H18NO3- 1 248.1292 -0.23
  250.1448 C14H20NO3- 1 250.1449 -0.21
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.9982 277413.2 14
  92.0505 198510.8 10
  108.0454 211180.4 11
  109.0291 223010.5 12
  110.0611 330004.1 17
  134.0248 3911096 210
  145.0534 225987.8 12
  153.092 219531.9 11
  163.064 401068.9 21
  165.0795 362526.5 19
  176.1078 386196.5 20
  195.1027 638032.1 34
  206.1185 889301.6 47
  220.0978 6778957.5 364
  221.1184 943113.4 50
  248.1292 18558196 999
  250.1448 643297 34
//
