ACCESSION: MSBNK-BAFG-CSL23111014378
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ug1-9000000000-e384a516b868b8ebc7e6
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  37.0065 1.3 206
  38.0141 1.1 174
  39.0223 5.3 840
  41.0253 1.1 174
  41.0377 1.4 222
  42.0331 1.7 269
  43.0171 1.2 190
  44.0122 0.7 111
  46.9675 1.3 206
  48.983 5.7 903
  49.0069 0.6 95
  50.0141 2.7 428
  51.0219 6.3 999
  52.0296 0.7 111
  53.0013 0.5 79
  53.0376 1.5 237
  54.0333 1.2 190
  55.0175 0.4 63
  55.0521 0.4 63
  56.0488 0.5 79
  62.0144 0.7 111
  63.0216 1.1 174
  65.0371 2.9 459
  66.033 0.9 142
  66.0445 0.6 95
  67.0396 0.8 126
  68.0124 0.6 95
  68.0484 0.7 111
  74.9987 0.8 126
  77.0375 5.7 903
  78.0345 0.5 79
  78.0449 0.7 111
  79.0541 0.8 126
  80.0484 1.5 237
  82.0631 0.5 79
  89.038 1.2 190
  91.0526 1.5 237
  92.0474 0.6 95
  93.0561 0.6 95
  96.0429 0.7 111
  103.0528 0.6 95
  104.048 0.4 63
  115.0532 1.1 174
  126.0453 0.4 63
  128.0594 0.6 95
//