ACCESSION: MSBNK-BAFG-CSL23111014377
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0002-5900000000-90c2e70ee027be64d4d9
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  39.0221 1.5 45
  41.0379 1.6 48
  42.0332 1.6 48
  43.0171 3 90
  44.0486 0.5 15
  48.983 1.1 33
  51.0224 0.6 18
  53.0378 1.5 45
  54.033 0.5 15
  55.0167 1.7 51
  55.0534 4.4 132
  56.0487 2.7 81
  57.0323 0.6 18
  57.0559 0.7 21
  58.0647 0.7 21
  65.0377 2 60
  67.0168 0.6 18
  67.0407 1.6 48
  67.0531 6.4 192
  68.048 3.4 102
  69.032 2 60
  69.069 1.1 33
  70.0276 0.4 12
  70.0641 1.6 48
  71.0717 0.4 12
  72.0432 1.2 36
  72.0797 0.5 15
  74.9982 6.5 195
  77.0376 9.4 282
  79.0529 8.3 249
  80.0483 1.2 36
  80.0602 0.6 18
  81.0322 2.1 63
  81.0565 0.9 27
  81.0686 4.6 138
  82.0639 4.1 123
  83.0479 6.4 192
  83.0721 0.6 18
  84.043 0.7 21
  84.0793 0.7 21
  91.053 16.7 501
  92.0484 1.1 33
  93.0328 1 30
  93.0561 1.8 54
  93.0684 10.4 312
  94.0636 6.7 201
  95.0475 2.9 87
  95.0849 2.1 63
  96.0432 15.6 468
  96.079 1.4 42
  97.0512 1.3 39
  97.0628 1.1 33
  98.059 33.3 999
  102.0467 0.5 15
  103.0533 7 210
  105.0686 7.6 228
  106.0636 1.2 36
  107.0478 3.3 99
  107.0716 0.4 12
  107.0842 2.7 81
  108.043 1.9 57
  108.0796 11 330
  109.0277 0.8 24
  109.0504 0.7 21
  109.0633 2.8 84
  109.0871 0.4 12
  109.1003 0.5 15
  110.0585 10.8 324
  110.0946 2.7 81
  111.0429 3.9 117
  111.0662 8.1 243
  112.0378 0.4 12
  112.0752 0.7 21
  113.0835 1.1 33
  114.0899 1.6 48
  115.0526 3.9 117
  116.0608 1.1 33
  117.0558 0.8 24
  117.0687 4.2 126
  118.0638 1.8 54
  119.0478 1.4 42
  119.0712 1 30
  119.0841 3.3 99
  120.0425 0.6 18
  120.0793 2.4 72
  121.0637 19.5 585
  121.0873 0.7 21
  121.098 0.4 12
  122.059 5.1 153
  122.0943 0.7 21
  123.0435 1.3 39
  123.0659 0.5 15
  123.0797 0.6 18
  124.0379 5.6 168
  124.0745 2.7 81
  126.0535 0.9 27
  127.053 0.7 21
  128.0602 2.6 78
  129.0685 3.3 99
  130.0639 1 30
  130.074 1.2 36
  131.048 1 30
  131.0711 1 30
  131.084 3.2 96
  132.0798 2.2 66
  133.0509 0.7 21
  133.064 2.1 63
  133.0865 1 30
  133.0996 0.9 27
  134.0591 1.6 48
  134.095 1.9 57
  135.0438 0.5 15
  135.0793 1.4 42
  136.0373 0.6 18
  136.0743 13.4 402
  137.0579 1.9 57
  137.082 1.5 45
  138.0536 2.6 78
  138.0671 0.7 21
  138.0901 11.3 339
  139.0612 1 30
  139.0737 0.5 15
  140.0683 0.9 27
  141.069 1.2 36
  142.0754 1.8 54
  143.0839 2.2 66
  144.0542 0.7 21
  144.0787 1.3 39
  145.0653 1.2 36
  145.086 0.6 18
  145.0991 1.8 54
  146.0592 2 60
  146.0959 2.2 66
  147.0433 1.9 57
  147.0739 2.5 75
  147.1082 0.8 24
  148.074 4.4 132
  148.1096 0.8 24
  149.0585 14.2 426
  149.0848 1.2 36
  150.0545 0.5 15
  150.0897 1.6 48
  151.0721 0.5 15
  152.07 1.9 57
  153.0689 1.4 42
  154.0753 0.6 18
  155.0581 0.5 15
  156.0799 0.7 21
  157.0872 0.8 24
  157.0992 0.6 18
  158.071 0.7 21
  158.0943 1.5 45
  159.0659 0.5 15
  159.0797 1.5 45
  159.1157 0.5 15
  160.0756 2.8 84
  160.1109 1 30
  161.0586 2 60
  161.0823 0.7 21
  161.0935 1.1 33
  162.0533 1.2 36
  162.0899 0.9 27
  162.1279 0.5 15
  163.0624 1.1 33
  163.1086 0.6 18
  164.0694 6.9 207
  164.1058 0.8 24
  165.0834 0.7 21
  166.0855 21.7 651
  166.1202 0.9 27
  167.0924 1.1 33
  169.1004 0.4 12
  170.0942 1.4 42
  171.1071 0.9 27
  172.0739 0.4 12
  173.0961 0.7 21
  174.0913 1.4 42
  174.1258 0.4 12
  175.1046 1.3 39
  176.0703 1 30
  176.1057 1.4 42
  177.085 0.9 27
  177.1256 0.5 15
  180.1364 0.8 24
  184.0748 0.5 15
  186.0899 0.4 12
  188.1064 0.7 21
  189.1162 0.5 15
  190.0848 0.8 24
  192.1373 0.7 21
  194.1138 0.4 12
  204.1362 0.5 15
  222.1098 0.5 15
  222.1463 0.9 27
  234.1473 3.2 96
  250.1444 1.2 36
//