ACCESSION: MSBNK-BAFG-CSL23111015776
RECORD_TITLE: Pendimethalin; 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$NAME: Pendimethalin
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₃H₁₉N₃O₄
CH$EXACT_MASS: 281.1376
CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: CAS 40487-42-1
CH$LINK: INCHIKEY CHIFOSRWCNZCFN-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 16.198 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$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$SPLASH: splash10-01oy-2910000000-6e7d8086423dff28965d
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  39.0236 1.5 10
  41.0392 6 42
  43.0184 1.5 10
  43.0547 17.3 121
  53.0388 5.9 41
  54.0347 1.5 10
  65.0393 3.3 23
  66.0341 4.6 32
  66.0473 1.6 11
  67.0423 2.5 17
  68.0498 2.4 16
  71.0859 12.7 89
  77.0394 1.5 10
  78.0344 10.7 75
  79.029 1.6 11
  80.0499 13.1 92
  81.0575 1.8 12
  91.0422 32.5 228
  92.0498 10.8 75
  93.0457 2.8 19
  93.0569 3.8 26
  94.029 1.5 10
  94.0429 3 21
  96.044 2.2 15
  103.0296 3.1 21
  103.0417 5.1 35
  104.037 2.4 16
  104.0501 2.1 14
  105.0448 7 49
  106.0299 1.9 13
  106.0655 3.2 22
  107.0239 1.6 11
  107.0608 4.7 33
  108.0444 7.6 53
  117.0457 7.3 51
  118.0531 54.6 383
  119.0379 2.1 14
  119.0606 29.3 205
  120.0201 2.5 17
  120.0445 6.4 44
  120.0667 2.2 15
  121.0041 2.5 17
  121.0393 5.6 39
  122.0475 3.7 26
  124.039 1.8 12
  126.0554 6.8 47
  129.0449 2.7 18
  130.0401 2.2 15
  130.0524 10 70
  131.0245 1.9 13
  131.0486 5.1 35
  131.0603 7.8 54
  132.0552 3 21
  133.0401 2.3 16
  134.0612 5.8 40
  135.0555 8.3 58
  136.0629 6.1 42
  145.0398 3.8 26
  146.0479 3.1 21
  147.0553 34.1 239
  148.0633 46.1 324
  149.0587 29.2 205
  160.051 7.2 50
  164.0585 12.6 88
  166.0694 5.9 41
  176.0452 4.3 30
  177.0537 33.7 236
  178.0614 33 231
  194.0566 142.1 999
  195.0643 52.7 370
  212.0668 122.4 860
//