ACCESSION: MSBNK-BAFG-CSL23111016960
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0h03-5890000000-6ad94b52661acbe8dd1e
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  49.0071 1.4 74
  50.0152 5.2 277
  51.0228 8.4 448
  52.0182 0.8 42
  61.9787 1.7 90
  63.023 0.6 32
  74.0141 0.7 37
  75.0103 3.2 170
  75.0217 0.4 21
  76.018 18.7 999
  77.0252 0.6 32
  77.0396 0.5 26
  78.0334 8.2 438
  84.9834 2.4 128
  99.0224 0.5 26
  102.0461 0.6 32
  111.9939 2.8 149
  113.0385 1.3 69
  114.0343 1.2 64
  115.054 1 53
  125.0375 0.8 42
  126.0454 0.9 48
  138.0338 0.6 32
  139.0536 2 106
  140.049 2.8 149
  149.0375 1.2 64
  150.0455 6.2 331
  151.0403 0.5 26
  151.0535 4.1 219
  152.0618 3.5 186
  163.053 3.2 170
  164.0484 0.9 48
  164.0612 0.9 48
  165.0709 1.2 64
  166.0519 0.7 37
  166.0652 0.5 26
  167.0693 0.7 37
  168.0676 0.4 21
  174.0464 1.5 80
  175.0539 2.2 117
  176.0513 3.3 176
  177.0589 4.6 245
  179.0632 0.5 26
  187.0534 3.8 203
  188.0481 1.6 85
  188.0611 3.4 181
  189.0693 6.1 325
  190.0652 4.2 224
  191.0733 0.7 37
  197.0401 0.6 32
  198.0451 1.7 90
  199.0536 2.6 138
  200.0619 6 320
  201.0577 3.1 165
  202.0671 2 106
  203.0725 1.4 74
  204.0561 0.5 26
  204.0788 0.8 42
  212.0482 1.2 64
  213.058 1.7 90
  214.0651 15.3 817
  215.0719 6 320
  216.0757 3.4 181
  217.0843 0.8 42
  224.0483 1.1 58
  225.0567 5.2 277
  226.0651 3.6 192
  227.0703 3.4 181
  228.0792 1.2 64
  239.0581 1 53
  240.0689 3.2 170
  241.0757 7.1 379
  242.0829 8.5 454
  243.0915 1.1 58
  250.0558 0.8 42
  251.0635 1.2 64
  252.0682 1.4 74
  253.0748 0.6 32
  270.0814 0.6 32
  271.0882 0.7 37
//