ACCESSION: MSBNK-BAFG-CSL23111014373
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-002e-9500000000-ff91fd5d7cf5beffae37
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  37.007 0.4 23
  38.0146 0.4 23
  39.0222 2.4 142
  41.0376 2.4 142
  42.033 2.2 130
  43.017 2.3 136
  44.0124 0.7 41
  44.0487 0.5 29
  48.9834 2.9 172
  50.0141 0.5 29
  51.022 1.7 101
  53.0378 2.3 136
  54.0324 1.3 77
  55.0165 1.6 95
  55.0532 3.2 190
  56.0487 3.7 220
  57.0321 0.5 29
  65.0373 4 237
  66.046 0.7 41
  67.0175 0.6 35
  67.0407 1.9 112
  67.0531 4.7 279
  68.0122 0.6 35
  68.0487 5.2 309
  68.9958 0.4 23
  69.032 2 118
  69.0688 0.6 35
  70.0274 0.4 23
  70.065 1.4 83
  72.0437 0.9 53
  74.9985 4.5 267
  77.0375 15.5 921
  78.0321 0.5 29
  78.0457 0.6 35
  79.0174 0.7 41
  79.0531 7.5 445
  80.0486 2.6 154
  81.0323 2.1 124
  81.0558 1.2 71
  81.0682 2.8 166
  82.0642 3.1 184
  83.0479 1.8 107
  84.0425 0.5 29
  84.0785 0.4 23
  89.0378 0.5 29
  91.053 16.8 999
  92.0475 1.4 83
  93.0323 0.8 47
  93.0562 3 178
  93.0683 4.5 267
  94.0405 0.7 41
  94.0641 4.7 279
  95.0481 1.6 95
  95.0717 0.5 29
  95.0842 0.4 23
  96.0432 7.8 463
  96.0799 0.9 53
  97.0513 0.7 41
  98.0588 16.5 981
  102.0459 0.5 29
  103.053 7.7 457
  105.044 1.1 65
  105.0682 3.2 190
  106.0632 1.7 101
  107.0481 1.6 95
  107.0712 0.6 35
  107.0825 0.5 29
  108.0447 0.7 41
  108.0791 4.2 249
  109.0271 0.4 23
  109.0499 0.4 23
  109.0637 1.1 65
  109.0878 0.4 23
  110.059 3.4 202
  110.0952 2 118
  111.0431 1 59
  111.0668 2 118
  114.0903 0.6 35
  115.0529 3.3 196
  116.0606 1.1 65
  117.0566 1.2 71
  117.0687 2 118
  118.0638 1.6 95
  119.0471 1.1 65
  119.0719 0.7 41
  119.0843 1.1 65
  120.0779 1.2 71
  121.0635 7.4 440
  122.0585 1.8 107
  124.0376 2.3 136
  124.0751 1.5 89
  126.0487 0.5 29
  127.0527 1.1 65
  128.0618 3.4 202
  129.0687 1.5 89
  130.064 1.3 77
  130.0761 0.4 23
  131.0477 1.1 65
  131.0704 0.5 29
  131.0834 0.5 29
  132.079 1.1 65
  134.0586 0.4 23
  134.0974 0.7 41
  136.037 0.8 47
  136.075 1.9 112
  138.0906 1.8 107
  141.0682 1.3 77
  143.0832 0.5 29
  144.0792 1.4 83
  145.0626 0.7 41
  146.0599 1.2 71
  147.0425 1.5 89
  147.0659 0.5 29
  148.0746 1.3 77
  149.058 2 118
  153.0681 0.5 29
  156.0772 0.6 35
  157.0863 0.5 29
  158.0965 0.5 29
  160.0739 0.6 35
  161.0609 0.6 35
  162.0528 0.7 41
  164.0706 0.7 41
  166.0855 1 59
  176.0689 0.4 23
//