ACCESSION: MSBNK-BAFG-CSL23111014367
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$SPLASH: splash10-014j-3910000000-458136383287d32c7163
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  39.0222 0.8 15
  41.0377 0.9 17
  42.0336 0.6 11
  43.0173 1.8 34
  48.9831 0.7 13
  55.017 1.4 27
  55.053 2.8 54
  56.0488 1.6 31
  58.0638 0.6 11
  65.038 1.1 21
  67.0406 0.7 13
  67.0529 4.4 85
  68.0484 2 38
  69.0322 1 19
  69.0685 1.1 21
  70.0639 1.3 25
  72.0429 1.2 23
  72.0799 0.6 11
  74.9982 4.2 81
  77.0372 3.6 69
  79.053 5.2 100
  80.0488 0.9 17
  81.0322 0.8 15
  81.0688 3.6 69
  82.0636 2.4 46
  83.0481 6.2 120
  83.0703 0.6 11
  84.0429 0.8 15
  84.0789 0.8 15
  85.0635 0.8 15
  91.0529 8.9 172
  92.0486 1 19
  93.0317 0.6 11
  93.0567 0.6 11
  93.0687 8.6 166
  94.0638 3.9 75
  95.0475 3.1 60
  95.0842 1.8 34
  96.0432 12.9 250
  96.0797 1.2 23
  97.0512 0.6 11
  97.063 1.3 25
  98.0588 22.4 434
  103.0521 4.2 81
  105.0685 5.9 114
  106.0644 1.4 27
  107.0481 1.4 27
  107.0841 3.6 69
  108.0428 1.3 25
  108.0795 6.9 133
  109.0254 0.8 15
  109.0633 3.9 75
  110.0588 9 174
  110.0945 1.9 36
  111.0431 3 58
  111.0659 4 77
  111.0787 0.6 11
  112.0746 1.3 25
  113.0825 2.7 52
  114.091 1.6 31
  115.053 1.7 32
  117.0682 3.6 69
  118.0632 1.2 23
  119.0476 1.7 32
  119.071 0.6 11
  119.0844 3.3 64
  120.0432 0.6 11
  120.0796 1.8 34
  121.0635 11.3 219
  121.1 0.8 15
  122.0585 4.2 81
  122.0961 0.7 13
  123.0425 1.4 27
  123.0794 1.2 23
  124.0379 4.6 89
  124.0745 1.9 36
  126.0539 1.1 21
  127.0526 0.7 13
  128.061 1.7 32
  129.0687 2.4 46
  130.0756 1 19
  131.0494 0.7 13
  131.0839 3.5 67
  132.0787 1.8 34
  133.0637 2.1 40
  133.0995 2.1 40
  134.0588 1.1 21
  134.0953 1.8 34
  135.0435 0.8 15
  135.0791 2.6 50
  135.1148 1 19
  136.0369 0.5 9
  136.0745 10.4 201
  137.0577 2.6 50
  137.0822 2.4 46
  138.0539 3.7 71
  138.0664 1.2 23
  138.09 11.5 223
  139.0615 1.9 36
  139.0738 1.3 25
  140.0697 2 38
  141.0677 1.1 21
  142.0763 1.4 27
  143.0842 2.1 40
  144.0801 1.5 29
  145.064 1.6 31
  145.0861 0.6 11
  145.1001 2.1 40
  146.059 2.4 46
  146.0954 1.5 29
  147.0424 2.1 40
  147.0793 3.8 73
  148.0746 4.2 81
  148.1114 1.1 21
  149.0586 10 193
  149.0944 0.7 13
  150.0548 0.7 13
  150.09 1.6 31
  152.0687 2.1 40
  153.0695 0.7 13
  154.0777 1.1 21
  155.0843 0.6 11
  157.1002 1 19
  158.0718 0.6 11
  158.0958 2.6 50
  159.0662 0.7 13
  159.0789 1.6 31
  159.1157 1.8 34
  160.0743 3 58
  160.1106 1.8 34
  161.0583 2.4 46
  161.0942 3 58
  162.0536 0.7 13
  162.0899 2.1 40
  162.1262 1 19
  163.0715 1.2 23
  163.1069 1.5 29
  164.0695 13.6 263
  164.1045 0.7 13
  165.0841 2.4 46
  166.0854 51.5 999
  167.0925 1.1 21
  169.0994 0.9 17
  170.0956 1.5 29
  171.1007 0.7 13
  172.0859 1.1 21
  172.1114 0.6 11
  173.0951 1.5 29
  174.0903 1.2 23
  174.1287 0.5 9
  175.0732 0.8 15
  175.111 1.5 29
  176.0697 1.5 29
  176.1075 1.7 32
  177.0891 0.7 13
  177.1265 0.9 17
  178.0842 0.9 17
  178.1226 1.2 23
  180.1381 1.3 25
  184.0743 0.7 13
  186.0897 0.9 17
  186.1301 0.6 11
  187.1086 1.4 27
  188.106 2 38
  189.0893 1.1 21
  189.114 1.2 23
  190.0859 1.1 21
  190.1214 1.5 29
  194.1161 1 19
  202.1199 0.8 15
  204.1013 1.8 34
  204.1374 3.1 60
  205.1217 1.8 34
  206.116 1.1 21
  208.132 3 58
  215.1052 0.9 17
  222.1125 0.7 13
  222.1483 7.5 145
  223.1369 0.7 13
  224.1631 1.6 31
  232.1321 1.2 23
  234.1493 3.5 67
  250.1433 13.6 263
  251.1521 2.2 42
  252.1591 2.5 48
//