ACCESSION: MSBNK-BAFG-CSL23111014372
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00ou-9100000000-40a6a4b85bfa9bbe6aa4
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  37.0066 0.9 55
  38.0144 0.6 36
  39.0222 5.1 312
  41.0251 1.2 73
  41.0377 3.3 202
  42.033 2.4 147
  43.017 2.1 128
  44.0122 1 61
  46.967 0.8 49
  48.9829 5.5 337
  50.0148 2.1 128
  51.0221 6.9 422
  52.0299 0.7 42
  53.0009 0.6 36
  53.0378 2.5 153
  54.0326 2 122
  55.0173 0.8 49
  55.0533 1.5 91
  56.0484 2.6 159
  63.0213 0.9 55
  65.0374 5.6 343
  66.0331 1.5 91
  66.045 0.6 36
  67.0402 1.9 116
  67.0532 1.7 104
  68.012 0.9 55
  68.0482 2.6 159
  69.0327 0.6 36
  74.9985 2.2 134
  75.0206 0.5 30
  77.0375 16.3 999
  78.0332 0.8 49
  78.0449 1 61
  79.0531 2.5 153
  80.0478 2.6 159
  81.0326 0.8 49
  81.0551 0.9 55
  81.0691 0.5 30
  82.064 1.2 73
  89.0376 1.5 91
  90.0446 0.5 30
  91.053 6.3 386
  92.0491 1 61
  93.0563 1.8 110
  93.0681 0.6 36
  94.0637 2.3 140
  96.0429 2.2 134
  98.059 1.5 91
  102.045 0.9 55
  103.0531 2.2 134
  104.0489 0.4 24
  105.0439 1.1 67
  106.064 0.5 30
  107.0468 0.7 42
  109.0511 0.4 24
  115.0529 3.2 196
  117.0555 0.9 55
  118.0642 0.9 55
  127.0525 0.7 42
  128.0606 1.8 110
  130.0639 0.8 49
  155.0589 0.5 30
//