ACCESSION: MSBNK-BAFG-CSL2311094422
RECORD_TITLE: Aclonifen; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-004i-7900000000-db93201173140a66336d
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  52.0238 2.8 159
  65.0429 0.7 39
  72.9875 0.9 51
  74.0179 0.8 45
  75.0264 3.1 176
  76.0219 0.9 51
  76.0341 1.3 74
  77.0419 17.5 999
  78.0373 1.7 97
  78.0548 0.6 34
  80.0161 0.8 45
  84.986 0.8 45
  86.0174 1.2 68
  88.0205 0.5 28
  88.0327 1.5 85
  89.0402 0.5 28
  90.0352 0.4 22
  96.9849 0.5 28
  98.0187 0.5 28
  99.0245 0.7 39
  101.0402 3 171
  102.0468 3.4 194
  103.0557 0.5 28
  112.0182 0.8 45
  112.0313 0.5 28
  113.0383 1.7 97
  114.047 0.6 34
  115.0562 0.8 45
  125.0058 0.6 34
  125.0395 1.3 74
  126.0471 7.2 411
  127.0549 11.7 667
  128.0485 1 57
  128.0611 2.8 159
  129.0451 0.4 22
  137.0397 0.7 39
  138.0332 0.9 51
  138.0472 0.7 39
  139.0538 0.8 45
  140.0498 0.6 34
  152.0502 0.6 34
  153.0574 1.4 79
  154.0643 1.4 79
  155.0496 1.8 102
//