ACCESSION: MSBNK-UFZ-WANA315303B085PH
RECORD_TITLE: Tepraloxydim; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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; Environmental Standard
CH$FORMULA: C₁₇H₂₄ClNO₄
CH$EXACT_MASS: 341.139385928
CH$SMILES: [H]\C(Cl)=C(\[H])CON=C(CC)C1=C(O)CC(CC1=O)C1CCOCC1
CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14?
CH$LINK: PUBCHEM CID:136055781
CH$LINK: INCHIKEY IOYNQIMAUDJVEI-ZFNPBRLTSA-N
CH$LINK: CHEMSPIDER 38772537
CH$LINK: COMPTOX DTXSID7034252

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.736 min

MS$FOCUSED_ION: BASE_PEAK 261.0066
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1019065.19
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 3.11.2

PK$SPLASH: splash10-0udi-0092000000-e7d77fbc9704fb7a3629
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0868 C9H12NO2+ 1 166.0863 3.42
  222.1488 C13H20NO2+ 1 222.1489 -0.21
  250.1447 C14H20NO3+ 1 250.1438 3.82
  251.152 C14H21NO3+ 1 251.1516 1.56
  252.1604 C14H22NO3+ 1 252.1594 4.04
  342.1474 C17H25ClNO4+ 1 342.1467 2.12
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  166.0868 5076.5 118
  222.1488 1224.3 28
  250.1447 42761.4 999
  251.152 4568.8 106
  252.1604 5997.1 140
  342.1474 17592.3 410
//