ACCESSION: MSBNK-BAFG-CSL2311094410
RECORD_TITLE: Aclonifen; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-004i-3900000000-3e77615f3aa8e135101f
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  52.0247 3.5 156
  64.0332 0.4 17
  65.044 0.7 31
  72.9871 1 44
  74.0188 0.4 17
  75.0259 0.9 40
  76.0206 0.6 26
  77.0416 22.3 999
  78.0374 1.6 71
  80.0153 4.2 188
  86.0168 0.9 40
  88.0189 0.4 17
  88.0333 1.7 76
  90.034 0.4 17
  90.0451 0.5 22
  96.9849 0.8 35
  99.0254 0.5 22
  101.0386 2.5 111
  102.0474 2 89
  103.0559 0.6 26
  111.0224 0.5 22
  112.0288 1.5 67
  112.9802 0.5 22
  113.0391 1.6 71
  114.036 0.6 26
  115.0537 1.3 58
  125.0043 1.3 58
  125.0402 0.7 31
  126.0464 6.2 277
  127.0551 20.3 909
  128.061 9.3 416
  131.0522 0.5 22
  138.0345 4.4 197
  139.0427 3.1 138
  140.0491 2.6 116
  140.9967 0.4 17
  152.0495 1 44
  153.056 5.7 255
  154.0657 8.7 389
  155.0494 9.8 439
  156.0437 0.8 35
  164.0483 0.9 40
  165.0446 0.9 40
  166.0489 0.6 26
  174.0092 0.4 17
  181.0542 0.8 35
  182.0601 8.4 376
  183.0661 1.1 49
  216.0243 1.2 53
  217.0308 0.8 35
//