ACCESSION: MSBNK-BAFG-CSL23111016966
RECORD_TITLE: Boscalid; 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$NAME: Boscalid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₂Cl₂N₂O
CH$EXACT_MASS: 342.0327
CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
CH$LINK: CAS 188425-85-6
CH$LINK: INCHIKEY WYEMLYFITZORAB-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 12.31 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 343.04
MS$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$SPLASH: splash10-00dl-1290000000-af0c162e93d489d2d8c1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0149 0.9 12
  51.0229 3.4 47
  61.9792 0.7 9
  76.0179 8.7 120
  78.0332 20.3 281
  84.9825 1.1 15
  111.9946 38.9 538
  113.0026 1 13
  114.0102 1.6 22
  139.9891 7.1 98
  140.0483 1.3 18
  151.0532 0.7 9
  152.061 4.3 59
  166.0617 1.5 20
  167.0669 0.8 11
  168.0692 1.4 19
  177.0555 3.8 52
  179.0717 0.9 12
  189.0694 2 27
  190.0643 1.2 16
  196.0609 1.1 15
  199.0526 1.5 20
  200.0604 1.1 15
  201.0674 1.2 16
  202.0739 3.1 42
  203.0723 2.7 37
  204.0814 1.8 24
  212.0233 0.9 12
  214.0625 1.3 18
  215.072 2.9 40
  216.0795 7.6 105
  217.0871 4 55
  218.0863 2.1 29
  225.056 1.6 22
  226.065 4.5 62
  227.0723 9.5 131
  228.0802 7.8 108
  229.0844 3.4 47
  238.0435 1.7 23
  241.0757 2.5 34
  242.0834 19.1 264
  243.0911 30 415
  244.0766 1 13
  244.0989 8.5 117
  245.076 1.5 20
  252.0675 2.9 40
  253.0756 18.1 250
  254.083 8.6 119
  255.0944 1 13
  262.0406 0.9 12
  263.0391 1.6 22
  269.0712 2.1 29
  270.0778 7.6 105
  271.0865 72.1 999
  272.0945 23.2 321
  289.0525 4.6 63
  305.0446 1.6 22
  306.0538 1.4 19
  307.0629 2.5 34
//