ACCESSION: MSBNK-BAFG-CSL23111015778
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-016u-9300000000-4154f294240bb536846e
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  37.0074 0.7 34
  38.0034 0.6 29
  38.0161 0.8 39
  39.0237 5.8 286
  41.0276 0.5 24
  41.0389 6.7 331
  42.0342 0.9 44
  43.0187 0.6 29
  43.0547 5.5 272
  49.0082 0.7 34
  50.0155 2.9 143
  51.0233 7 346
  52.0186 2.4 118
  52.0321 0.8 39
  53.014 0.8 39
  53.0279 0.4 19
  53.039 3.8 187
  54.0346 0.9 44
  55.0547 0.5 24
  61.0076 0.4 19
  62.0149 0.6 29
  63.0233 5.9 291
  64.0195 1.5 74
  64.0315 3.3 163
  65.0272 1 49
  65.039 20.2 999
  66.0219 0.4 19
  66.0343 3.3 163
  66.0468 2.6 128
  67.0428 0.8 39
  67.0547 0.8 39
  68.0136 0.9 44
  68.0491 0.5 24
  75.0234 1.9 93
  76.0189 1.9 93
  76.0308 3.8 187
  77.0264 1.1 54
  77.0391 14.6 722
  78.0338 7.6 375
  79.0426 0.8 39
  79.0547 1 49
  80.0496 2.9 143
  81.0333 0.7 34
  89.0391 6.6 326
  90.0347 2.5 123
  90.0467 1.7 84
  91.041 2.8 138
  91.0543 5.6 276
  92.0253 1.1 54
  92.0495 10.5 519
  93.0457 0.9 44
  93.057 2.8 138
  94.0285 0.4 19
  94.0653 0.9 44
  95.0497 0.8 39
  102.0342 3 148
  103.0298 1.3 64
  103.042 4.1 202
  104.0502 4.7 232
  105.0448 8.2 405
  106.0293 0.5 24
  106.0534 0.7 34
  106.066 0.9 44
  116.0487 1.6 79
  117.0466 1.1 54
  117.0573 0.6 29
  118.0522 1.7 84
  118.0652 3 148
  119.0606 10.7 529
  120.0203 0.7 34
  120.0455 0.7 34
  120.0675 1 49
  129.0448 2.2 108
  130.0404 2.6 128
  131.0606 1.1 54
  145.0376 0.6 29
  147.0559 1.8 89
  148.063 1.6 79
//