ACCESSION: MSBNK-BAFG-CSL23111014371
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fbc-9100000000-eb4b0d9ef2a9410a55d7
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  37.0067 1 82
  38.0143 1.1 90
  39.0222 4.8 396
  41.0254 0.9 74
  41.0378 2.3 189
  42.0327 2 165
  43.0169 1.6 132
  44.012 1 82
  46.967 1 82
  48.9828 4.5 371
  49.0062 0.6 49
  50.0141 2.8 231
  51.022 6.6 544
  53.0013 0.6 49
  53.0375 2.1 173
  54.0326 1.3 107
  55.0166 0.7 57
  55.0527 1 82
  56.0481 1.4 115
  63.0212 0.9 74
  65.0378 5.8 478
  66.0328 1.3 107
  66.0451 0.8 66
  67.0401 1.4 115
  67.0535 0.6 49
  68.0115 0.9 74
  68.0479 1.6 132
  68.9956 0.4 33
  70.0644 0.4 33
  74.9982 1.3 107
  77.0373 12.1 999
  78.0322 0.7 57
  78.0449 1 82
  79.053 1.3 107
  80.0485 2.4 198
  81.0322 0.6 49
  82.0638 0.6 49
  89.0374 1.4 115
  90.0452 0.5 41
  91.0529 4.2 346
  92.0475 0.5 41
  93.0559 1.2 99
  94.0641 1.1 90
  96.0431 1.3 107
  98.0593 0.5 41
  102.045 0.7 57
  103.0516 1.3 107
  104.0491 0.5 41
  105.0436 0.5 41
  106.0631 0.7 57
  115.0529 2.1 173
  116.0596 0.5 41
  117.0559 0.7 57
  118.0637 0.5 41
  127.0516 0.5 41
  128.0594 1.2 99
  130.0635 0.7 57
//