ACCESSION: MSBNK-BAFG-CSL23111016970
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-9710000000-c3b02a327554617bbe73
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  49.0071 2.6 316
  50.0147 8.2 999
  51.0228 6.5 791
  52.0171 1 121
  61.0078 0.6 73
  61.9786 1 121
  62.0149 1.1 134
  63.0226 1.3 158
  74.0145 2 243
  75.0096 4.1 499
  75.0221 1 121
  76.0175 6 730
  76.0302 0.5 60
  77.0373 0.9 109
  78.0332 1.3 158
  84.9826 1 121
  85.0069 0.7 85
  86.0152 1 121
  87.0225 1.6 194
  88.0199 0.4 48
  88.0297 0.7 85
  89.0378 0.9 109
  98.0139 2.1 255
  99.0224 1 121
  100.0312 0.4 48
  102.0441 0.4 48
  110.014 0.6 73
  111.0212 0.4 48
  113.0377 1.1 134
  114.0334 0.6 73
  115.0539 0.5 60
  122.0143 1.1 134
  123.023 1 121
  125.0369 0.6 73
  126.0454 1.1 134
  137.0388 0.7 85
  138.037 0.5 60
  139.0535 0.8 97
  140.0463 0.7 85
  146.0157 0.5 60
  148.0302 0.4 48
  149.0375 1.1 134
  150.0453 3.3 402
  151.0537 0.9 109
  152.0622 0.4 48
  161.0384 1.7 207
  162.0453 1.2 146
  163.0531 2.2 268
  164.0485 1.5 182
  174.0441 1.3 158
  175.0412 1.7 207
  176.0527 0.6 73
  185.0368 0.5 60
  186.0477 1.3 158
  187.053 3.8 462
  188.0501 2.3 280
  189.0485 0.5 60
  189.0555 0.6 73
  190.0628 0.6 73
  197.0368 0.5 60
  198.0467 1.5 182
  199.0419 1.7 207
  200.0616 1 121
  211.0426 0.5 60
  212.0482 2.1 255
  213.0544 1.7 207
  214.0646 1.9 231
  224.0473 0.5 60
  225.056 0.7 85
  239.0589 0.7 85
  240.0676 0.9 109
  241.0786 0.5 60
//