ACCESSION: MSBNK-BAFG-CSL23111015771
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ftu-9100000000-fcae3a2c95edf0cae867
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  37.008 1.3 92
  38.0033 0.7 49
  38.0159 1.5 107
  39.0235 8.3 592
  40.0184 0.7 49
  41.0391 6.5 463
  42.0343 0.7 49
  43.019 0.6 42
  43.0547 3 214
  44.0142 0.5 35
  50.0158 3.9 278
  51.0234 9 642
  52.0192 3 214
  52.0311 1 71
  53.0147 0.8 57
  53.0391 2.3 164
  54.0344 1.2 85
  62.0162 0.9 64
  63.0231 5.9 421
  64.0185 1.6 114
  64.0317 1.6 114
  65.0264 0.7 49
  65.0391 14 999
  66.0346 2.2 156
  66.0463 1.8 128
  67.0427 0.5 35
  67.0547 0.4 28
  74.0161 0.6 42
  75.0235 2.2 156
  76.0185 2.6 185
  76.031 2.4 171
  77.0389 8.9 635
  78.0342 4.2 299
  78.045 0.8 57
  79.0556 0.5 35
  80.0501 1.9 135
  89.0387 6.2 442
  90.0334 1.3 92
  91.0423 0.7 49
  91.0547 3.3 235
  92.0374 0.5 35
  92.0496 4.1 292
  93.0587 1 71
  102.0346 1.7 121
  103.0271 0.6 42
  103.042 1.1 78
  104.0498 2.1 149
  105.0458 2.2 156
  106.0643 0.6 42
  116.0487 0.6 42
  117.0573 1.1 78
  118.0531 0.7 49
  118.0651 1.8 128
  119.0613 2.3 164
  129.046 0.5 35
  130.0402 1 71
//