ACCESSION: MSBNK-Eawag-EQ00317854
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-00di-1490000000-20d5cd0e83ea2c5ad315
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -1.22
  83.0503 C5H7O- 1 83.0502 0.24
  92.0506 C6H6N- 1 92.0506 -0.11
  107.0504 C7H7O- 2 107.0502 1.6
  108.0457 C6H6NO- 1 108.0455 1.55
  109.0295 C6H5O2- 2 109.0295 0.11
  110.061 C6H8NO- 1 110.0611 -1.46
  120.0821 C8H10N- 1 120.0819 1.63
  134.0247 C7H4NO2- 1 134.0248 -0.19
  145.0534 C9H7NO- 1 145.0533 0.59
  150.0927 C9H12NO- 1 150.0924 1.43
  153.0922 C9H13O2- 2 153.0921 0.76
  162.0562 C9H8NO2- 1 162.0561 1.15
  165.0794 C9H11NO2- 1 165.0795 -0.61
  176.1082 C11H14NO- 1 176.1081 0.63
  178.0873 C10H12NO2- 1 178.0874 -0.05
  195.1027 C11H15O3- 2 195.1027 -0.04
  220.0978 C12H14NO3- 1 220.0979 -0.31
  221.1183 C13H17O3- 2 221.1183 -0.24
  233.1057 C13H15NO3- 1 233.1057 -0.22
  248.1292 C14H18NO3- 1 248.1292 -0.23
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.9985 1013069.2 103
  83.0503 237764.5 24
  92.0506 343904.2 35
  107.0504 138759.4 14
  108.0457 252036.6 25
  109.0295 707647.6 72
  110.061 156672.2 16
  120.0821 250165.1 25
  134.0247 3480706.2 356
  145.0534 140822.7 14
  150.0927 306190.7 31
  153.0922 390334.2 39
  162.0562 296495.8 30
  165.0794 494339.6 50
  176.1082 165769.6 16
  178.0873 144337.5 14
  195.1027 551023.9 56
  220.0978 9752336 999
  221.1183 379456.7 38
  233.1057 221021.7 22
  248.1292 3126173 320
//
