ACCESSION: MSBNK-BAFG-CSL23111014366
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004l-9200000000-db99556870b37c0a6c1b
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  37.0064 0.8 39
  38.0146 0.6 29
  39.0222 4.8 238
  41.0254 0.5 24
  41.0376 3.5 173
  42.0333 3.8 188
  43.017 2.4 119
  44.0122 1.3 64
  46.9672 0.6 29
  48.9829 4.5 223
  49.0072 0.5 24
  50.014 1.8 89
  51.022 5.1 253
  52.0301 0.5 24
  53.0014 0.6 29
  53.0375 3.4 168
  54.0329 1.4 69
  55.0168 1.1 54
  55.0534 2 99
  56.0487 2.8 139
  63.0208 0.7 34
  65.0374 6.4 318
  66.0327 1.3 64
  66.0456 1 49
  67.0162 0.4 19
  67.0403 2.1 104
  67.0531 1.9 94
  68.0126 0.8 39
  68.0483 3.2 159
  68.9955 0.5 24
  69.0317 0.5 24
  70.0639 0.6 29
  74.9986 2.1 104
  77.0375 20.1 999
  78.0333 0.7 34
  78.0454 1 49
  79.0158 0.6 29
  79.0529 3.9 193
  80.0487 3 149
  81.0322 0.8 39
  81.0563 1.1 54
  81.0686 0.7 34
  82.0638 1.8 89
  89.0372 1.2 59
  90.0449 0.4 19
  91.0528 8.8 437
  92.0484 0.8 39
  93.0559 2.3 114
  93.0686 1 49
  94.0424 0.4 19
  94.0638 2 99
  95.0482 1.1 54
  95.071 0.4 19
  96.0428 3.4 168
  96.0767 0.4 19
  98.0584 3.5 173
  102.0451 0.8 39
  103.0531 4.1 203
  104.0464 0.5 24
  105.0426 1 49
  105.0672 1.1 54
  106.064 1.1 54
  107.0479 0.7 34
  108.079 1.4 69
  109.0501 0.7 34
  110.0589 0.7 34
  115.0525 3.9 193
  117.0555 1.5 74
  118.0652 0.7 34
  121.0631 0.7 34
  122.0578 0.6 29
  127.0521 0.9 44
  128.0613 1.9 94
  129.0697 0.6 29
  130.063 1.5 74
  131.0478 0.4 19
  132.0789 0.7 34
  133.0499 0.5 24
  143.0717 0.8 39
  144.079 0.5 24
  152.0597 0.5 24
//