ACCESSION: MSBNK-BAFG-CSL23111015772
RECORD_TITLE: Pendimethalin; 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$NAME: Pendimethalin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-00kf-8900000000-d8654f8bcb9cfb8a65c4
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  39.0233 2.6 83
  40.0188 0.5 16
  41.027 0.6 19
  41.0391 8.4 268
  42.0344 0.4 12
  43.0186 1.3 41
  43.0549 19.3 617
  50.0159 0.9 28
  51.0233 4 128
  52.0186 1.5 48
  52.0317 1.1 35
  53.0153 0.6 19
  53.028 0.6 19
  53.0393 6.6 211
  54.035 1 32
  55.0547 1.3 41
  63.0234 2.7 86
  64.0189 0.5 16
  64.0312 5 160
  65.0266 0.6 19
  65.039 21.8 698
  66.0214 0.5 16
  66.0341 6.5 208
  66.0465 4.9 156
  67.0306 0.4 12
  67.0427 3.1 99
  67.0551 1.2 38
  68.0142 0.8 25
  68.05 1.3 41
  69.9936 0.6 19
  71.086 0.8 25
  76.0184 1.3 41
  76.0313 2.5 80
  77.0264 2.1 67
  77.0389 11.2 358
  78.0345 11.7 374
  78.0473 0.8 25
  79.03 0.8 25
  79.043 2.2 70
  79.0547 3.2 102
  80.0499 10.3 329
  81.034 1.1 35
  81.0573 2.1 67
  82.0425 0.4 12
  89.039 2.7 86
  90.0344 4.7 150
  90.0459 2.3 73
  91.0423 17.6 563
  91.0542 4.2 134
  92.0375 1 32
  92.0499 28.3 906
  93.0086 1.2 38
  93.0446 2.6 83
  93.058 4.4 140
  94.0293 1.8 57
  94.0643 3.6 115
  95.0493 1.1 35
  96.0574 1.9 60
  102.0338 2.1 67
  103.0419 15.7 502
  104.0383 1.7 54
  104.0492 10.4 333
  105.0449 14.2 454
  106.0291 2.7 86
  106.0529 1.3 41
  106.0658 2.5 80
  107.0359 0.9 28
  107.0597 1.9 60
  108.0454 1.4 44
  108.0676 0.5 16
  109.0394 0.9 28
  116.0494 3.3 105
  117.0447 6.6 211
  117.0571 2.6 83
  118.0524 6.7 214
  118.0643 4.5 144
  119.0607 31.2 999
  120.019 3.8 121
  120.0439 5.1 163
  120.0687 7.6 243
  121.0034 0.5 16
  121.0396 3.3 105
  121.0768 0.7 22
  122.047 1.8 57
  122.0621 0.5 16
  126.0557 0.8 25
  129.0446 7.1 227
  130.0402 3.4 108
  130.0517 3.3 105
  131.0603 9.9 316
  132.0559 4.7 150
  133.0406 3.2 102
  133.0636 1.5 48
  134.0616 0.6 19
  135.0563 1.9 60
  136.0631 1.6 51
  145.0395 1.7 54
  146.0464 0.5 16
  147.055 8.9 284
  148.0632 27 864
  149.0598 2.6 83
  150.0655 0.6 19
  160.0508 2.3 73
  162.0339 0.4 12
  164.0577 1.4 44
  166.0749 0.8 25
  176.045 1.7 54
  177.0524 2.8 89
  178.0604 5.2 166
  194.0564 1.9 60
  195.0642 1.7 54
//