ACCESSION: MSBNK-BAFG-CSL23111016963
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-00di-0190000000-7ea2203651bdde14437a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.0229 1.8 15
  76.018 4.8 40
  78.0336 17.6 148
  111.9947 40.9 343
  114.0101 1.8 15
  139.9891 21.1 177
  140.0489 1.2 10
  152.0618 4 33
  167.0594 1.3 10
  177.0563 1.6 13
  202.0653 1.4 11
  202.0778 1.8 15
  203.0736 1.5 12
  216.0797 3.2 26
  217.0878 4.4 37
  226.0643 2.6 21
  227.072 5.1 42
  228.08 4.9 41
  229.0878 3.4 28
  238.0413 1.7 14
  242.0838 9.5 79
  243.0917 25.8 216
  244.0981 10 84
  245.0726 2.3 19
  252.0666 2.8 23
  253.0748 15.2 127
  254.0843 15.7 132
  262.0406 1.9 15
  263.0375 1.3 10
  264.0581 2.1 17
  270.079 7.1 59
  271.0865 118.8 999
  272.0948 82.6 694
  289.0538 16.1 135
  305.0491 2.5 21
  307.0624 15.3 128
//