ACCESSION: MSBNK-BAFG-CSL23111016962
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0w4r-7940000000-9fe982017911f3e1505b
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  49.0073 2.2 196
  50.0149 6.7 597
  51.0229 8.6 767
  52.0181 0.9 80
  61.9793 0.7 62
  62.0155 0.6 53
  63.0218 0.8 71
  74.0149 1.6 142
  75.01 4.2 374
  75.022 1 89
  76.0181 11.2 999
  77.0389 0.7 62
  78.033 3.2 285
  84.983 2.1 187
  86.015 0.5 44
  87.022 0.9 80
  89.0375 0.5 44
  98.0145 1 89
  99.0218 0.5 44
  100.0304 0.5 44
  102.0461 0.6 53
  111.0207 0.6 53
  111.9946 0.8 71
  112.0284 0.5 44
  113.0378 1.3 115
  114.0344 0.5 44
  115.0533 0.8 71
  122.0168 0.5 44
  123.0216 0.5 44
  124.031 0.4 35
  125.0383 0.4 35
  126.045 1.5 133
  137.0347 1.2 107
  139.0538 1.9 169
  140.05 1.3 115
  149.0375 1.9 169
  150.0457 4.7 419
  151.0528 2.6 231
  152.0609 0.8 71
  161.0369 0.9 80
  162.0463 0.9 80
  163.0533 3.7 330
  164.0488 1.1 98
  164.061 0.4 35
  165.0667 0.4 35
  173.0378 1.1 98
  174.0444 2.6 231
  175.0418 1.9 169
  176.059 1 89
  177.0547 1.5 133
  186.0449 1 89
  187.0531 6.4 570
  188.0515 4.2 374
  189.0634 3.1 276
  190.0641 1.4 124
  197.036 0.8 71
  198.0454 2.3 205
  199.0486 2.3 205
  200.0601 2.3 205
  201.0549 1.5 133
  202.0629 0.4 35
  212.0484 2.7 240
  213.0553 2.3 205
  214.0639 7.3 651
  215.066 1.8 160
  216.0803 0.5 44
  223.0405 0.9 80
  224.0485 0.7 62
  225.0551 2.4 214
  226.0627 0.5 44
  227.0688 0.6 53
  239.0583 1.1 98
  240.0657 2.5 222
  241.0755 1.7 151
  242.0807 0.8 71
  252.0642 0.7 62
//