ACCESSION: MSBNK-BAFG-CSL23111015769
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-016u-9400000000-7068ee23a25ae4836419
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  37.0084 0.4 17
  38.0159 0.5 21
  39.0234 4.3 187
  41.0268 0.5 21
  41.0391 7 305
  42.0351 0.6 26
  43.0184 1.3 56
  43.0548 8.7 379
  44.0137 0.5 21
  49.008 0.4 17
  50.0152 1.8 78
  51.0236 5.2 226
  52.0188 1.6 69
  52.0323 1.1 47
  53.0272 1 43
  53.0389 4.6 200
  54.0346 0.7 30
  55.0549 0.7 30
  63.0233 4.6 200
  64.0186 0.9 39
  64.0312 4 174
  65.0267 1.6 69
  65.0392 22.9 999
  66.0222 0.4 17
  66.0342 3.8 165
  66.0473 4 174
  67.0304 0.5 21
  67.0421 1.7 74
  67.0545 1.3 56
  68.0137 0.5 21
  68.0491 0.7 30
  75.0234 1 43
  76.0191 1.9 82
  76.0311 3.1 135
  77.0265 1.5 65
  77.0391 11.4 497
  78.0346 10.4 453
  79.0286 0.6 26
  79.043 1.2 52
  79.054 1.9 82
  80.0498 4.7 205
  81.0344 1 43
  81.0569 0.6 26
  89.0389 4.4 191
  90.0339 3.5 152
  90.0463 2.7 117
  91.043 4.3 187
  91.0542 5.9 257
  92.0375 1 43
  92.0498 13.5 588
  93.0089 0.5 21
  93.0444 1.6 69
  93.0574 4.2 183
  94.0304 0.5 21
  94.0666 1.7 74
  95.0501 1.1 47
  96.0589 0.5 21
  102.0349 2.4 104
  103.0314 1.4 61
  103.0421 5.9 257
  104.0502 6.7 292
  105.0454 12.6 549
  106.029 0.9 39
  106.054 1.1 47
  106.0652 1.7 74
  107.0609 0.4 17
  108.0459 0.4 17
  109.0408 0.7 30
  116.0497 2.4 104
  117.0468 2.5 109
  117.0572 1.7 74
  118.053 2.8 122
  118.0653 3.3 143
  119.0609 17.6 767
  120.0199 1.4 61
  120.0443 1.6 69
  120.0687 3.1 135
  121.0401 0.8 34
  121.0542 0.5 21
  122.0501 0.8 34
  129.0455 4.5 196
  130.0402 2.7 117
  130.0515 0.8 34
  131.0603 2.1 91
  132.056 0.7 30
  133.0395 0.9 39
  135.0598 0.4 17
  147.0569 3.4 148
  148.0632 5 218
  176.0455 0.7 30
  178.0604 1 43
//