ACCESSION: MSBNK-BAFG-CSL23111014280
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Tepraloxydim
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₄ClNO₄
CH$EXACT_MASS: 341.1394
CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O
CH$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
CH$LINK: CAS 149979-41-9
CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.248 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 340.1321
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00si-5930000000-9131d28da04dc6556007
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  34.9675 8.5 222
  41.0015 1.6 41
  65.9959 24.2 634
  66.0321 0.7 18
  67.0164 0.4 10
  82.0257 1 26
  90.0318 0.4 10
  92.0477 1.1 28
  108.0187 0.4 10
  108.0424 0.5 13
  109.0265 4.4 115
  120.0062 11.7 306
  120.042 0.8 20
  134.0223 38.1 999
  135.0286 2.2 57
  162.0522 0.4 10
  178.0838 2.6 68
  220.0937 20.4 534
//