ACCESSION: MSBNK-Eawag-EQ00317855
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-00e9-4890000000-ae41f3b5ef31a17dbece
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.41
  66.035 C4H4N- 1 66.0349 0.61
  82.0298 C4H4NO- 1 82.0298 -0.24
  83.0502 C5H7O- 1 83.0502 -0.67
  92.0506 C6H6N- 1 92.0506 0.05
  108.0454 C6H6NO- 1 108.0455 -0.85
  109.0296 C6H5O2- 2 109.0295 0.67
  120.0091 C6H2NO2- 1 120.0091 -0.07
  120.0453 C7H6NO- 1 120.0455 -1.22
  120.0821 C8H10N- 1 120.0819 2.01
  134.0247 C7H4NO2- 1 134.0248 -0.08
  162.0557 C9H8NO2- 1 162.0561 -2.33
  165.0788 C9H11NO2- 1 165.0795 -4.22
  178.0872 C10H12NO2- 1 178.0874 -0.74
  220.0979 C12H14NO3- 1 220.0979 -0.24
  233.1059 C13H15NO3- 1 233.1057 0.57
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.9985 1991310.6 321
  66.035 286072.7 46
  82.0298 254116.6 40
  83.0502 127272.8 20
  92.0506 325083.6 52
  108.0454 116957 18
  109.0296 810204.8 130
  120.0091 537399.6 86
  120.0453 133560.1 21
  120.0821 172549.9 27
  134.0247 3130457.5 504
  162.0557 203436.4 32
  165.0788 137752.1 22
  178.0872 421849.1 68
  220.0979 6194965.5 999
  233.1059 97040.7 15
//
