ACCESSION: MSBNK-BAFG-CSL23111014365
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-014j-3900000000-b6c4c37001db69626b3e
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  41.0378 1.2 17
  43.0172 2.5 35
  48.983 0.9 12
  55.0168 1.1 15
  55.0534 3.1 44
  56.0488 1.4 19
  58.0639 0.8 11
  65.0379 1.3 18
  67.0534 5.3 75
  68.0483 2.1 29
  69.0325 1.3 18
  69.0692 1.4 19
  70.0642 1.6 22
  71.072 0.9 12
  72.0435 1.6 22
  72.0798 0.8 11
  74.9982 4.9 69
  77.0371 4.8 68
  79.053 6.1 86
  80.0481 1.4 19
  81.0329 1.5 21
  81.0689 5.1 72
  82.0643 2.4 34
  83.0481 9.8 139
  84.0431 0.8 11
  84.0795 1 14
  91.0532 9.5 135
  92.0487 1 14
  93.0685 11.3 161
  94.0645 5.5 78
  95.0475 4.3 61
  95.0846 2.2 31
  96.0432 14.4 205
  96.0793 1.2 17
  97.0509 0.9 12
  97.0634 2.1 29
  98.0589 28.1 400
  103.0532 3.2 45
  105.0693 8.3 118
  106.0638 1.3 18
  107.0478 2.3 32
  107.0842 3.8 54
  108.0439 0.9 12
  108.0548 1 14
  108.079 9.1 129
  109.028 0.9 12
  109.0632 4.2 59
  109.0992 0.9 12
  110.0588 12.6 179
  110.094 1.6 22
  111.0423 3.6 51
  111.0674 5.3 75
  111.0799 1 14
  112.0747 1.2 17
  113.0823 2.5 35
  114.0902 1.8 25
  115.0529 1.5 21
  117.0689 5 71
  118.0633 1.6 22
  119.048 1.8 25
  119.0714 0.7 9
  119.0836 5.6 79
  120.0442 0.8 11
  120.0802 3.1 44
  121.0634 13 185
  121.1004 1.2 17
  122.0587 5.7 81
  122.0955 0.9 12
  123.0436 1.2 17
  123.0792 1.5 21
  124.038 6.1 86
  124.0748 3.3 47
  126.0543 1.1 15
  128.0606 1.8 25
  129.0693 2.3 32
  130.0738 1.9 27
  131.0843 3.6 51
  132.0796 2.3 32
  133.0634 2.6 37
  133.0999 3.1 44
  134.0586 1.7 24
  134.0947 1.9 27
  135.0433 0.8 11
  135.08 3.2 45
  135.1159 0.9 12
  136.0748 16.4 233
  137.0587 2.8 39
  137.0827 2.5 35
  138.0554 4.1 58
  138.0902 15.4 219
  139.0619 2.9 41
  139.0735 2 28
  140.0689 1.8 25
  141.0691 1 14
  142.0777 0.9 12
  143.0845 2.8 39
  144.0816 2 28
  144.0929 0.9 12
  145.0648 1.4 19
  145.1003 3.8 54
  146.0588 2.4 34
  146.095 2 28
  147.0431 2.7 38
  147.0749 4.2 59
  147.109 1.3 18
  148.0743 6.8 96
  148.1111 1 14
  149.0584 14 199
  149.0942 1.9 27
  150.0904 2.7 38
  151.0744 0.9 12
  152.0696 2.8 39
  153.0716 1.1 15
  154.076 0.9 12
  156.0911 1.2 17
  157.0944 1.9 27
  158.0947 2 28
  159.0799 2.3 32
  159.1164 1.8 25
  160.0747 2.8 39
  160.1109 2.7 38
  161.0597 2.5 35
  161.0818 0.8 11
  161.0954 2.7 38
  162.0537 1.3 18
  162.091 3.5 49
  162.1255 1.1 15
  163.0637 1 14
  163.1103 1.3 18
  164.0696 16.1 229
  164.1079 1.1 15
  165.0899 2.5 35
  166.0856 70.1 999
  166.122 0.9 12
  167.0937 2.5 35
  169.1003 1.7 24
  170.095 1.4 19
  171.1031 0.8 11
  172.0853 0.7 9
  172.1095 0.9 12
  173.0944 1.9 27
  174.0907 1.4 19
  175.0741 0.9 12
  175.0979 1.3 18
  175.111 1.3 18
  176.0693 1.9 27
  176.106 3.1 44
  176.1437 0.7 9
  177.0895 0.9 12
  177.1228 1.2 17
  178.087 0.7 9
  178.1221 1.2 17
  180.1369 1.8 25
  186.0921 1 14
  186.126 1.6 22
  187.1108 1.9 27
  188.1055 3.1 44
  189.0892 1.3 18
  189.1162 0.8 11
  190.0844 1.6 22
  190.1222 1.3 18
  191.103 0.9 12
  192.1012 1.1 15
  194.1176 1.5 21
  202.0847 0.9 12
  202.1236 0.7 9
  204.1007 1.5 21
  204.1377 2.8 39
  205.123 1.7 24
  206.115 1 14
  208.1329 2.9 41
  214.1235 0.8 11
  222.1129 0.8 11
  222.1487 5.7 81
  224.163 0.8 11
  232.1335 1.2 17
  234.1487 7.6 108
  250.1442 5.7 81
  252.1619 0.7 9
//