ACCESSION: MSBNK-BAFG-CSL23111016956
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-002f-3490000000-0c7095527f6d742280a3
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  49.0075 0.6 21
  50.0148 2.7 96
  51.0225 6.5 232
  52.0187 0.7 25
  61.9787 1.2 42
  75.0096 2.3 82
  76.0179 16.9 605
  78.0335 13.3 476
  84.9837 2 71
  102.0446 0.5 17
  111.9945 10.8 386
  113.002 0.8 28
  113.0379 0.9 32
  114.01 0.5 17
  114.0334 0.7 25
  114.0463 0.5 17
  115.0551 0.5 17
  126.046 0.7 25
  139.0556 0.7 25
  139.9906 0.4 14
  140.0485 1.8 64
  141.0446 0.4 14
  141.0565 0.5 17
  142.0535 0.7 25
  150.045 1.8 64
  151.0536 3 107
  152.0606 4.5 161
  163.0533 1.3 46
  164.0541 1.3 46
  165.0692 1.2 42
  166.0644 1.2 42
  167.0603 0.5 17
  167.0754 0.5 17
  168.0674 0.8 28
  175.0528 1 35
  176.0478 0.8 28
  176.0613 1.3 46
  177.0569 4.3 153
  178.0653 0.6 21
  179.0598 0.5 17
  187.0555 1.3 46
  188.0574 2 71
  189.0689 6.7 239
  190.0643 4.5 161
  191.0751 0.9 32
  198.0485 0.7 25
  199.0539 2.7 96
  200.0613 4.7 168
  201.0614 4.2 150
  202.0663 2.2 78
  203.0707 2.3 82
  204.0788 1 35
  214.0643 8.6 307
  215.0719 5.4 193
  216.0804 7.2 257
  217.0807 2.2 78
  218.089 0.4 14
  224.052 0.5 17
  225.057 4.9 175
  226.0642 5.7 204
  227.0724 5.7 204
  228.08 3.9 139
  229.0739 1.1 39
  239.0599 0.8 28
  240.0665 2.3 82
  241.0757 6.9 247
  242.0839 27.9 999
  243.0914 8.7 311
  244.0819 0.5 17
  244.0963 1.1 39
  251.0597 1.5 53
  252.0665 2.8 100
  253.0768 5.5 196
  254.0799 1.3 46
  269.0702 1.3 46
  270.0781 3.8 136
  271.0862 6.1 218
  272.0939 0.5 17
  305.0471 0.5 17
//