ACCESSION: MSBNK-BAFG-CSL23111015774
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$SPLASH: splash10-00kg-5900000000-45767dba780fdc4250a2
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  38.016 0.4 13
  39.024 2 65
  41.0391 4.9 160
  42.0346 0.6 19
  43.0187 1.3 42
  43.055 12.5 409
  50.0161 0.5 16
  51.0236 2.1 68
  52.0192 1 32
  52.0313 0.7 22
  53.0145 0.4 13
  53.0387 4.9 160
  54.0343 0.7 22
  55.0183 0.5 16
  55.055 0.8 26
  63.023 1.1 36
  64.0314 2.6 85
  65.0261 0.7 22
  65.0392 11.4 373
  66.0222 0.6 19
  66.0343 4.2 137
  66.0468 2.3 75
  67.0305 0.5 16
  67.042 2 65
  67.0536 0.8 26
  68.0127 0.5 16
  68.0498 0.9 29
  69.9939 0.4 13
  71.0858 1.7 55
  76.0197 0.7 22
  76.0307 1.2 39
  77.0263 1.6 52
  77.0391 4.8 157
  78.0347 9.5 311
  79.0291 0.6 19
  79.0416 1.2 39
  79.0547 2.3 75
  80.0497 7.6 248
  81.0337 0.8 26
  81.0577 1 32
  82.0418 0.4 13
  89.0386 1.2 39
  90.0346 2.4 78
  90.0461 1.2 39
  91.0425 19.4 635
  91.0539 2.4 78
  92.0386 1.7 55
  92.0501 19 622
  93.0087 0.7 22
  93.046 2.3 75
  93.0576 4.3 140
  94.0279 1.4 45
  94.0411 1.2 39
  94.066 1.3 42
  95.049 0.6 19
  95.0605 0.5 16
  96.0453 0.6 19
  96.0576 1.3 42
  102.0344 1.5 49
  103.0417 10.3 337
  104.0368 3.8 124
  104.0493 5.7 186
  105.0452 9.6 314
  106.029 2.5 81
  106.0533 0.6 19
  106.0656 3 98
  107.035 0.7 22
  107.0458 0.4 13
  107.0609 2.7 88
  108.0451 2.1 68
  108.0686 0.4 13
  109.0399 1.2 39
  110.0618 0.4 13
  116.0503 1.2 39
  117.0446 6.3 206
  117.0576 1.9 62
  118.0533 15.1 494
  119.0388 0.5 16
  119.0613 26.8 877
  120.0198 3.2 104
  120.0444 4.9 160
  120.0678 5 163
  121.0038 0.8 26
  121.0412 3.2 104
  121.0779 0.6 19
  122.0474 3.3 108
  126.0569 2.2 72
  129.0451 5.1 167
  130.0403 2.2 72
  130.0519 4.2 137
  131.0237 0.5 16
  131.0478 1.4 45
  131.0603 9.4 307
  132.0325 0.5 16
  132.0561 3.6 117
  133.0392 3.7 121
  133.0643 1 32
  134.0632 1.7 55
  135.056 2.8 91
  136.0632 2 65
  145.0402 1.6 52
  146.0477 0.6 19
  147.0561 12.1 396
  148.0635 30.5 999
  149.0601 8.3 271
  150.0669 0.6 19
  160.0516 3.5 114
  161.0572 0.5 16
  162.0351 0.5 16
  164.0585 5.2 170
  166.0731 1.3 42
  176.0462 2.3 75
  177.0541 7.9 258
  178.0619 11.5 376
  194.0565 14 458
  195.0645 8.5 278
  212.0668 7.5 245
//