ACCESSION: MSBNK-BAFG-CSL23111016969
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0w4i-8930000000-0f553022fc7948a6c3e3
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  49.0071 2.4 288
  50.015 7.6 914
  51.023 6.9 830
  52.0177 0.7 84
  61.0064 0.5 60
  61.979 1 120
  62.0145 0.7 84
  63.0227 1.1 132
  74.0146 1.6 192
  75.0101 5.4 649
  75.0216 0.8 96
  76.018 8.3 999
  77.0386 0.7 84
  78.0332 1.8 216
  84.9837 1.5 180
  85.0065 0.4 48
  86.0153 1.2 144
  87.0223 1.2 144
  88.0295 0.8 96
  89.0367 0.9 108
  98.0147 1.7 204
  99.0222 0.8 96
  100.0297 0.5 60
  102.0447 0.6 72
  110.0151 0.5 60
  111.0214 0.4 48
  113.0381 1.3 156
  114.0326 0.6 72
  115.0538 0.7 84
  122.0129 0.6 72
  123.0211 0.7 84
  124.0309 0.4 48
  125.0367 0.8 96
  126.0458 1.4 168
  137.0395 0.4 48
  139.0529 2 240
  140.049 1 120
  146.012 0.5 60
  148.0299 0.6 72
  149.0377 1.3 156
  150.0448 4.4 529
  151.0545 1.3 156
  152.0608 0.8 96
  161.0376 0.7 84
  162.0443 1.4 168
  163.0523 2.6 312
  164.0488 1.8 216
  173.0377 0.8 96
  174.0463 1.6 192
  175.0419 1.8 216
  176.0501 0.7 84
  177.0578 0.7 84
  185.0367 0.7 84
  186.0449 1.2 144
  187.0532 4 481
  188.0525 4.8 577
  189.0638 1.4 168
  190.0654 0.6 72
  197.0363 0.6 72
  198.0451 2.2 264
  199.0428 0.7 84
  199.0551 0.9 108
  200.0603 0.7 84
  201.0557 1.4 168
  212.0485 2.5 300
  213.0574 2.3 276
  214.065 5 601
  215.0583 0.4 48
  215.0719 0.5 60
  223.0407 0.5 60
  224.0455 0.4 48
  225.0565 1.6 192
  226.0643 0.7 84
  238.0491 0.5 60
  239.0584 0.7 84
  240.0668 1.1 132
//