ACCESSION: MSBNK-BAFG-CSL23111015770
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0v0c-9000000000-ed69cef5cdb92874554f
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  37.0077 1.2 122
  38.0028 0.5 50
  38.015 2.1 214
  39.0238 8.7 886
  41.0389 5.2 530
  43.0545 1.1 112
  49.0082 0.7 71
  50.0157 5.6 570
  51.0235 9.2 937
  52.0188 2.4 244
  52.0313 0.6 61
  53.0136 0.5 50
  53.0387 1.1 112
  54.0352 0.6 61
  61.0075 0.5 50
  62.015 1.7 173
  63.0235 5.4 550
  64.019 1.1 112
  64.0318 0.9 91
  65.0272 0.5 50
  65.0386 9.8 999
  66.0343 1.3 132
  66.0466 1 101
  74.0165 0.9 91
  75.0098 0.5 50
  75.0232 2.2 224
  76.0183 1.9 193
  76.0307 0.9 91
  77.0385 6.2 632
  78.0342 3.4 346
  80.0494 1.1 112
  89.0392 4.8 489
  90.0336 0.6 61
  91.0414 0.5 50
  91.0547 2.7 275
  92.051 1.1 112
  93.0556 0.4 40
  102.0336 0.8 81
  104.0503 0.5 50
  105.044 0.9 91
  117.0592 0.6 61
  118.0528 0.4 40
  118.0658 0.7 71
  119.0626 0.8 81
  130.0398 0.5 50
//