ACCESSION: MSBNK-BAFG-CSL23111014374
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0005-8900000000-f441808cf97a3e29b9bb
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  39.022 1.8 55
  41.0378 2.5 76
  42.0333 1.7 52
  43.0172 2.7 82
  44.0488 0.5 15
  48.983 2.3 70
  51.022 0.9 27
  53.0374 1.8 55
  54.0329 1 30
  55.0169 2 61
  55.0532 4.4 135
  56.0485 3.6 110
  57.0323 1 30
  57.0556 0.4 12
  65.0376 2.8 86
  66.0335 0.4 12
  66.044 0.7 21
  67.0165 0.6 18
  67.0409 2.2 67
  67.0529 6.6 202
  68.0485 4.4 135
  68.9968 0.5 15
  69.0322 2.4 73
  69.069 0.9 27
  70.0282 0.4 12
  70.0636 1.3 39
  71.0713 0.6 18
  72.0435 1.2 36
  72.0814 0.5 15
  74.9984 6.4 196
  77.0375 12.4 381
  79.0178 0.5 15
  79.0533 8.4 258
  80.0485 2.2 67
  80.0613 0.5 15
  81.0324 2.6 79
  81.0568 0.8 24
  81.0688 4.5 138
  82.0638 4.8 147
  83.0482 4.5 138
  83.0723 0.5 15
  84.0429 0.7 21
  84.0795 0.7 21
  91.0532 18.2 559
  92.0483 1.7 52
  93.0333 1 30
  93.0565 2.7 82
  93.0683 9.4 288
  94.0401 0.8 24
  94.0639 6 184
  95.0482 3.3 101
  95.0718 0.5 15
  95.0834 1.5 46
  96.0433 13.4 411
  96.0784 1.2 36
  97.0509 1.7 52
  97.0637 0.7 21
  98.059 32.5 999
  103.053 7.8 239
  104.0608 0.7 21
  105.0436 0.7 21
  105.0686 6.9 212
  106.0636 2.2 67
  107.0482 2.3 70
  107.0721 0.6 18
  107.0842 1.1 33
  108.044 1.1 33
  108.0539 0.8 24
  108.0798 8.1 248
  109.0264 1.1 33
  109.0627 1.7 52
  109.0864 0.5 15
  110.0593 8.2 252
  110.0947 2.9 89
  111.0431 3.1 95
  111.0672 5.1 156
  112.0393 0.5 15
  114.0896 1 30
  115.0527 3.1 95
  116.061 1 30
  117.0566 1.1 33
  117.0685 3 92
  118.0646 2.5 76
  119.048 1.2 36
  119.0713 0.8 24
  119.084 2.4 73
  120.0436 1.1 33
  120.0797 3.2 98
  121.0636 18.5 568
  122.0595 3.9 119
  122.0938 0.5 15
  123.0423 0.8 24
  123.066 0.5 15
  123.078 0.7 21
  124.0383 4.1 126
  124.075 2.4 73
  126.0547 0.5 15
  127.0522 0.9 27
  128.0608 3.3 101
  129.0683 2.6 79
  130.064 1.9 58
  130.0767 0.8 24
  131.0479 1 30
  131.0716 0.6 18
  131.0828 1.2 36
  132.055 0.6 18
  132.0791 2.1 64
  133.0649 1.4 43
  133.0866 0.5 15
  133.0998 0.6 18
  134.0587 0.8 24
  134.0712 0.4 12
  134.0949 1.1 33
  135.041 0.4 12
  135.0787 0.7 21
  136.0379 0.7 21
  136.0744 6.7 205
  137.0578 1 30
  137.0812 0.7 21
  138.0534 1.2 36
  138.0896 6.2 190
  139.0616 0.5 15
  141.0685 1.2 36
  142.0635 0.6 18
  142.0764 1 30
  143.0738 1.5 46
  143.0849 0.7 21
  144.0564 0.5 15
  144.0803 1.5 46
  145.0628 1.2 36
  145.087 0.7 21
  145.0983 0.6 18
  146.0587 1.9 58
  146.0951 1.6 49
  147.043 2.3 70
  147.0674 0.8 24
  148.0749 3.5 107
  148.1107 0.6 18
  149.0584 8.1 248
  150.0539 0.6 18
  150.0902 0.9 27
  152.0667 1 30
  153.0685 0.7 21
  156.0796 0.8 24
  158.0933 0.9 27
  159.0779 0.5 15
  160.0754 2.4 73
  160.1105 0.5 15
  161.058 1.3 39
  161.0848 1.1 33
  162.0541 0.9 27
  162.0908 1.4 43
  164.0699 3 92
  166.0854 6.6 202
  166.1218 0.4 12
  170.095 0.6 18
  172.0804 0.4 12
  172.1149 0.6 18
  173.0828 0.4 12
  174.0898 1 30
  175.0698 0.4 12
  176.0681 0.8 24
  176.1048 0.5 15
  184.0797 0.7 21
  234.148 1.1 33
//