ACCESSION: MSBNK-BAFG-CSL23111014375
RECORD_TITLE: Tepraloxydim; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0gb9-1930000000-cef5fdc7993903bbdb29
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  43.0171 1.5 12
  55.0532 1.6 13
  67.0534 3.2 27
  69.069 1.7 14
  70.0633 1.8 15
  72.0428 1.2 10
  74.9982 3.2 27
  77.0367 2.4 20
  79.0529 3.1 26
  81.0685 2.8 24
  82.0636 2 17
  83.048 10 85
  85.0637 1.2 10
  91.0528 5.5 47
  93.0687 9.8 84
  94.0636 4.1 35
  95.0483 2.8 24
  95.0846 2.1 18
  96.0433 11.7 100
  96.0785 1.3 11
  97.0636 2.2 18
  98.0589 16.5 141
  103.0534 1.3 11
  105.0684 4.5 38
  107.0477 1.8 15
  107.0843 4.9 42
  108.043 1.3 11
  108.0803 3.5 30
  109.0636 4.4 37
  110.0589 11.6 99
  111.0431 3 25
  111.0667 2.4 20
  111.0783 1.2 10
  112.0746 2 17
  113.0826 2.6 22
  114.0901 2.3 19
  117.0687 4 34
  119.0484 1.8 15
  119.0846 5.1 43
  120.0798 1.9 16
  121.0636 10.2 87
  121.0991 1.7 14
  122.0586 5.8 49
  123.0427 1.6 13
  123.0786 2.7 23
  124.0382 3.9 33
  124.0745 2.1 18
  126.0536 1.8 15
  128.0601 1.2 10
  129.0686 1.9 16
  131.0844 4.1 35
  132.0787 2 17
  133.0634 2.7 23
  133.0999 2.9 24
  134.0953 1.2 10
  135.0793 5.1 43
  135.1146 1.3 11
  136.0745 13.5 115
  137.0583 3.8 32
  137.0824 1.8 15
  137.0933 1.2 10
  138.0538 5.5 47
  138.0901 14.8 127
  139.0619 2.8 24
  139.0727 4.1 35
  140.0697 3.4 29
  141.0692 1.3 11
  143.0848 2.8 24
  144.0797 1.5 12
  145.0637 1.9 16
  145.0993 4.4 37
  146.0592 2.2 18
  146.0962 1.7 14
  147.0439 2.2 18
  147.0789 4.9 42
  147.1155 1.3 11
  148.0743 5.9 50
  148.1116 1.4 12
  149.0584 6.4 54
  149.0946 2 17
  150.0901 3.1 26
  152.0694 3.1 26
  154.0787 1.3 11
  157.1002 1.2 10
  158.0957 2 17
  159.0797 2.4 20
  159.1158 4 34
  160.0739 2.9 24
  160.1106 4.3 36
  161.0571 2.1 18
  161.0951 4.9 42
  162.0541 1.4 12
  162.0903 3 25
  162.1261 2 17
  163.0733 2.5 21
  163.1104 2.4 20
  164.0697 26.5 227
  164.1042 1.8 15
  165.0878 5.1 43
  166.0855 116.4 999
  167.0926 2.7 23
  169.1006 2.6 22
  171.0795 1.2 10
  171.1124 1.8 15
  172.1105 1.7 14
  173.0939 3.8 32
  174.0904 2.3 19
  175.0731 1.4 12
  175.1098 2.1 18
  176.0703 1.9 16
  176.1064 4.3 36
  177.0884 1.8 15
  177.1255 1.9 16
  178.1212 2.4 20
  180.1369 2.6 22
  186.0901 1.9 16
  186.1263 2.3 19
  187.1114 5.2 44
  188.1055 4.8 41
  189.0899 2.4 20
  189.1183 1.8 15
  190.086 1.8 15
  190.1221 3.7 31
  191.1061 2.6 22
  192.1367 1.3 11
  194.116 1.7 14
  194.152 2 17
  204.101 2.8 24
  204.1374 8.4 72
  205.1208 6.1 52
  206.1168 2.4 20
  208.1331 10.7 91
  214.1209 2.1 18
  215.1066 1.6 13
  222.1125 1.7 14
  222.1481 32.2 276
  223.1315 2.2 18
  223.1555 1.4 12
  224.1279 1.3 11
  224.1635 3.2 27
  232.1319 5.8 49
  233.1161 1.9 16
  234.1487 6.9 59
  250.1438 77 660
  251.1513 7.5 64
  252.1588 8.1 69
  342.1453 1.4 12
//