ACCESSION: MSBNK-BAFG-CSL2311094417
RECORD_TITLE: Aclonifen; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0059-2900000000-a67377cd258f10dbd8b3
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  52.0248 2.7 112
  65.0437 0.9 37
  72.9862 0.6 25
  76.0196 0.7 29
  77.0414 23.9 999
  77.0664 0.8 33
  78.0367 1.1 45
  78.0499 0.5 20
  80.0149 10.9 455
  84.9881 0.6 25
  86.0172 0.7 29
  88.0321 2 83
  89.0404 0.7 29
  90.037 0.4 16
  96.9836 0.6 25
  101.0393 1.5 62
  102.046 1.3 54
  103.0543 0.6 25
  112.0155 0.7 29
  112.0272 1 41
  112.9779 0.4 16
  113.0048 0.7 29
  113.0268 0.7 29
  113.0395 0.6 25
  114.047 0.7 29
  115.054 1.5 62
  123.997 0.4 16
  125.0035 1.6 66
  126.0459 3.8 158
  127.0541 23.5 982
  128.0611 9.1 380
  129.0542 0.5 20
  131.0491 0.9 37
  138.0341 7.1 296
  139.0414 8.5 355
  140.0365 0.5 20
  140.0489 2.6 108
  140.9979 0.9 37
  147.0012 0.6 25
  149.0117 0.5 20
  152.0504 0.8 33
  153.0568 4.6 192
  154.0647 12.7 530
  155.0493 17.5 731
  156.0534 1.1 45
  156.081 0.4 16
  162.0188 0.7 29
  164.03 0.4 16
  165.0451 2.9 121
  166.053 1.3 54
  167.0363 1.3 54
  173.0135 0.6 25
  174.0069 1.1 45
  181.053 2.2 91
  182.0601 23.3 973
  183.068 3.6 150
  190.0223 0.6 25
  190.0428 0.7 29
  193.0363 0.5 20
  194.0451 0.5 20
  203.0125 0.8 33
  216.0185 1.6 66
  217.0283 5.1 213
//