ACCESSION: MSBNK-BAFG-CSL2311094415
RECORD_TITLE: Aclonifen; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Aclonifen
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₉ClN₂O₃
CH$EXACT_MASS: 264.0302
CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O
CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2
CH$LINK: CAS 74070-46-5
CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 13.815 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 265.0374
MS$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$SPLASH: splash10-001i-2910000000-4a2d81650271ae9d9dc7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.0282 1.8 31
  52.024 1.9 33
  65.0423 1.5 26
  72.9861 0.8 13
  77.0415 24.8 431
  78.0393 0.6 10
  80.0159 17.8 309
  88.0329 0.8 13
  101.0385 0.6 10
  102.0473 0.9 15
  112.0061 0.9 15
  113.0351 0.6 10
  115.0527 0.8 13
  123.9935 0.7 12
  125.0034 1.4 24
  126.0462 1.3 22
  127.0544 16.9 294
  128.0486 1.9 33
  128.0614 4.9 85
  129.0577 0.7 12
  131.0495 1 17
  138.0337 7.2 125
  139.0417 11.6 201
  140.0488 1.4 24
  140.9968 1.2 20
  147.0024 0.8 13
  149.015 0.7 12
  152.0515 0.8 13
  153.0573 2.6 45
  154.0643 11.8 205
  155.0493 14.4 250
  155.071 1.2 20
  156.0571 0.7 12
  163.0316 1.5 26
  165.0443 6.6 114
  166.0527 3.7 64
  167.0354 2.8 48
  174.01 1.9 33
  181.0525 2.6 45
  182.0599 57.4 999
  183.0675 14 243
  190.0168 1.4 24
  190.0434 1.3 22
  193.0402 0.8 13
  194.0483 4.4 76
  203.0141 1 17
  216.0198 1.3 22
  217.0289 16.8 292
  218.0374 2.5 43
  248.0322 0.7 12
//