ACCESSION: MSBNK-BAFG-CSL23111014368
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 150 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$FOCUSED_ION: PRECURSOR_M/Z 342.1467
MS$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$SPLASH: splash10-0uds-9000000000-2d0f5c371288eb414ae2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  37.0066 1.3 223
  38.0142 1.3 223
  39.0222 5.5 947
  41.0257 0.7 120
  41.0382 1.1 189
  42.0327 1.7 292
  43.017 1.4 241
  44.0124 0.7 120
  46.9671 1.2 206
  48.9832 5.7 981
  49.0062 0.5 86
  50.0142 3.4 585
  51.0218 5.8 999
  53.0021 0.6 103
  53.0379 1.1 189
  54.0322 1.1 189
  62.0135 0.5 86
  63.0216 1.4 241
  65.0376 2 344
  66.0326 0.7 120
  66.0448 0.5 86
  67.0406 0.7 120
  68.0478 0.6 103
  77.0372 4.5 775
  78.0315 0.4 68
  78.0457 0.4 68
  80.0481 1.2 206
  89.0369 1.2 206
  91.0527 1.1 189
  93.0558 0.6 103
  96.0442 0.5 86
  105.044 0.6 103
  115.0523 0.7 120
//