ACCESSION: MSBNK-BAFG-CSL23111015782
RECORD_TITLE: Pendimethalin; 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$NAME: Pendimethalin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-00kg-5900000000-e59c8d3bb2e6b15a555f
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  39.0234 2.2 45
  41.0393 7.3 151
  42.034 0.5 10
  43.019 1.5 31
  43.055 17.7 367
  50.0151 0.6 12
  51.0232 2.3 47
  52.0186 1.2 24
  52.0316 0.7 14
  53.0391 7.2 149
  54.0352 1.2 24
  55.0185 0.6 12
  55.0541 1.2 24
  63.0231 1.4 29
  64.0182 0.5 10
  64.031 3.1 64
  65.0264 1.3 27
  65.0394 12.9 267
  66.0216 0.6 12
  66.0347 5.9 122
  66.0468 3.5 72
  67.0304 0.6 12
  67.0417 3.3 68
  67.0544 0.7 14
  68.0139 0.6 12
  68.0503 1.6 33
  69.9925 0.7 14
  71.0859 3.2 66
  76.0175 0.9 18
  76.0314 1.2 24
  77.0273 2.7 56
  77.0389 5.2 108
  78.0344 11.5 238
  79.0305 1.1 22
  79.0426 1.3 27
  79.0543 2.9 60
  80.0501 9.4 195
  81.0345 1.1 22
  81.0575 1.9 39
  82.0426 0.9 18
  89.0394 1.4 29
  90.0344 3 62
  90.0472 1.7 35
  91.0423 33.5 695
  92.0371 1.6 33
  92.0498 23.3 483
  93.0078 1.3 27
  93.0446 3.5 72
  93.0574 5.1 105
  94.0287 1 20
  94.04 1.3 27
  94.0513 0.6 12
  94.0656 1.6 33
  95.0497 1.3 27
  95.0601 1.1 22
  96.0454 1 20
  96.0566 2.3 47
  102.0338 1 20
  103.0292 1.6 33
  103.0414 11.9 247
  104.0376 2.7 56
  104.0497 7.3 151
  105.045 13.8 286
  106.0295 3.2 66
  106.0529 1.2 24
  106.0655 3.7 76
  107.0238 0.5 10
  107.0385 1 20
  107.0606 3.3 68
  108.0444 3.3 68
  109.0394 1.6 33
  109.0523 0.6 12
  110.0622 0.7 14
  116.0511 1.8 37
  117.0452 7.8 161
  117.0566 3.5 72
  118.0532 19.9 413
  119.0402 0.6 12
  119.0608 35.8 743
  120.0195 5.4 112
  120.0449 8.1 168
  120.0684 6.1 126
  121.0025 1.2 24
  121.0406 2.7 56
  121.0523 1.8 37
  122.0477 5 103
  124.0427 0.5 10
  126.0562 3.4 70
  129.0442 7.3 151
  130.0521 9.6 199
  131.0249 0.6 12
  131.0604 15 311
  132.0342 0.7 14
  132.0558 7.3 151
  133.0397 4.3 89
  133.0629 1.2 24
  134.0482 0.9 18
  134.0606 1.6 33
  135.0556 4.6 95
  136.0643 2.9 60
  145.0398 1.6 33
  146.0488 1.2 24
  147.0559 21.1 438
  148.0634 48.1 999
  149.0589 9.3 193
  150.0658 1.4 29
  160.0511 6.1 126
  161.0592 0.8 16
  162.0305 0.7 14
  164.0576 5.6 116
  166.0588 0.6 12
  166.0714 1.9 39
  176.0447 4.8 99
  177.0535 11.3 234
  178.0618 19.6 407
  194.0566 13.3 276
  195.0644 11.1 230
  212.0672 4 83
//