ACCESSION: MSBNK-BAFG-CSL23111016967
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ufr-9600000000-1d7990f950821e66db54
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  49.0069 2.9 349
  50.015 8.3 999
  51.0227 5.4 649
  52.0175 1 120
  61.0065 0.5 60
  61.9783 0.7 84
  62.0153 0.8 96
  63.0221 1.4 168
  74.0143 2 240
  75.0099 4.5 541
  75.021 1 120
  76.0179 4.5 541
  76.0299 0.6 72
  77.0386 0.6 72
  78.0333 0.7 84
  84.9829 0.5 60
  85.0062 0.6 72
  86.0153 0.9 108
  87.0226 1.4 168
  88.0168 0.7 84
  89.0382 0.9 108
  98.0141 2.1 252
  99.0227 0.9 108
  110.0133 0.8 96
  111.0229 0.8 96
  112.0168 0.5 60
  113.0376 1.7 204
  115.053 0.5 60
  122.0145 1.5 180
  123.0205 0.4 48
  125.0362 0.8 96
  137.0385 0.8 96
  139.0542 1 120
  140.0511 0.5 60
  146.0147 0.6 72
  149.039 0.9 108
  150.0458 1.9 228
  151.0532 0.6 72
  161.0381 1.3 156
  162.0446 0.8 96
  163.053 2 240
  164.049 0.6 72
  174.0291 0.4 48
  174.0444 0.7 84
  175.0399 0.6 72
  185.0387 1.1 132
  186.0461 1.2 144
  187.0532 2.7 324
  188.0507 2.3 276
  189.0733 0.5 60
  197.0367 0.7 84
  198.0437 1.3 156
  199.0448 0.7 84
  211.0417 0.6 72
  212.0483 1.9 228
  213.0572 0.8 96
  214.062 0.9 108
//