ACCESSION: MSBNK-BAFG-CSL23111014364
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9200000000-62518ee41b54408b6eba
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  37.0063 0.6 28
  38.0143 0.6 28
  39.0221 3.5 165
  41.0252 0.6 28
  41.0377 3.5 165
  42.0328 2.5 118
  43.0167 2.8 132
  44.0122 0.7 33
  46.9673 0.6 28
  48.9828 3.5 165
  50.0141 1.3 61
  51.022 4.2 198
  53.0006 0.5 23
  53.0374 2.8 132
  54.0329 1.5 71
  55.0162 1.2 56
  55.0534 2.2 104
  56.0485 4.2 198
  63.0219 0.6 28
  65.0373 6.7 317
  66.0323 1.4 66
  66.0453 1 47
  67.0168 0.6 28
  67.0405 2.2 104
  67.053 2.8 132
  68.0114 0.9 42
  68.0485 3.5 165
  69.0317 1 47
  70.0636 0.6 28
  72.0427 0.6 28
  74.9983 2.4 113
  75.0228 0.5 23
  77.0375 21.1 999
  78.0326 0.6 28
  78.0449 1.1 52
  79.0528 3.9 184
  80.0483 3.1 146
  81.0326 1.1 52
  81.0554 1.5 71
  81.0686 1.1 52
  82.0636 2.1 99
  83.0486 0.7 33
  89.0379 1 47
  91.053 11 520
  92.0478 0.9 42
  93.0312 0.6 28
  93.0559 3.1 146
  93.0681 1.4 66
  94.0392 0.9 42
  94.0637 2.7 127
  95.0479 1.4 66
  96.0431 4.8 227
  98.0587 5.8 274
  102.0453 1.2 56
  103.0529 5.3 250
  104.0484 0.8 37
  105.0432 1 47
  105.0686 1.2 56
  106.0641 1.3 61
  107.0483 0.9 42
  107.0713 0.5 23
  108.0435 0.4 18
  108.079 1.7 80
  110.0583 1.1 52
  115.0526 3.9 184
  116.0493 0.6 28
  116.06 0.8 37
  117.056 1.4 66
  117.0673 0.8 37
  118.0631 1.2 56
  119.073 0.4 18
  120.0788 1 47
  121.0633 1.3 61
  122.0577 0.8 37
  127.0526 1 47
  128.0607 2.3 108
  129.0674 0.7 33
  130.0639 1.1 52
  132.0813 0.9 42
  136.0747 0.5 23
  141.0685 0.9 42
  142.0657 0.6 28
  143.0732 0.6 28
  144.0779 0.9 42
  146.06 0.5 23
  147.0416 0.5 23
  147.066 0.5 23
  155.0613 0.5 23
//