ACCESSION: MSBNK-BAFG-CSL23111015767
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udr-9000000000-beb5ddadb8c8eec2d651
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.9996 0.5 80
  37.0078 2.6 418
  38.0032 0.8 128
  38.0159 2 322
  39.0235 6.1 982
  41.039 0.9 145
  49.0087 1.5 241
  50.0155 6.2 999
  51.0237 5.5 886
  52.0192 1.5 241
  53.014 0.5 80
  61.0082 1.1 177
  62.0153 1.8 290
  63.0231 2 322
  64.0192 0.5 80
  65.0393 1.3 209
  74.0158 1.7 273
  75.012 0.8 128
  75.0235 0.5 80
  76.018 0.6 96
  77.0402 0.8 128
  78.0339 0.5 80
  89.0388 0.8 128
  91.0537 0.5 80
//