ACCESSION: MSBNK-BAFG-CSL23111015775
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0173-9200000000-2e1992617fed44ef3270
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  37.0082 0.8 38
  38.0029 0.6 28
  38.0158 1.2 57
  39.0234 8.1 389
  41.0393 7.8 374
  42.0345 0.9 43
  43.0189 0.5 24
  43.0547 4.2 201
  49.0077 0.6 28
  50.0157 4.4 211
  51.0235 9.2 441
  52.0189 2.4 115
  52.0309 1.1 52
  53.0137 0.7 33
  53.0266 0.6 28
  53.039 3 144
  54.034 1.6 76
  55.0545 0.5 24
  62.0153 1.1 52
  63.0235 7.6 365
  64.0186 1.5 72
  64.0309 2.1 100
  65.0276 0.8 38
  65.039 20.8 999
  66.0341 3.3 158
  66.0477 2 96
  67.0421 0.9 43
  67.0549 1 48
  68.0135 0.5 24
  74.016 0.5 24
  75.0236 2.3 110
  76.0188 2.2 105
  76.0308 3 144
  77.0259 0.7 33
  77.0388 13.7 657
  78.0345 6.6 316
  78.0465 0.7 33
  79.03 0.4 19
  79.0413 0.8 38
  79.0547 0.8 38
  80.0495 2.3 110
  89.039 7.5 360
  90.034 2.1 100
  90.046 1.3 62
  91.0424 2.4 115
  91.0546 5.6 268
  92.0248 0.6 28
  92.0494 7.8 374
  93.0455 0.7 33
  93.0583 2.3 110
  94.0653 0.8 38
  95.0492 0.8 38
  102.0338 3.1 148
  103.0277 1.2 57
  103.0418 1.5 72
  103.0539 0.6 28
  104.0501 3.3 158
  105.045 6.1 292
  106.0653 0.7 33
  116.0495 2.2 105
  117.045 0.5 24
  117.0577 0.9 43
  118.0539 1.3 62
  118.0656 2.1 100
  119.0612 6.2 297
  120.0196 0.4 19
  120.0437 0.7 33
  129.0452 1 48
  130.0402 2.2 105
  147.0563 1 48
  148.0637 0.5 24
//