ACCESSION: MSBNK-BAFG-CSL23111016968
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fb9-6960000000-9e452e02edcc8214d9b0
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  49.0071 1.5 97
  50.0146 5.4 350
  51.0226 10.3 668
  52.0182 0.6 38
  61.9786 1.3 84
  63.0228 1 64
  74.0138 0.7 45
  75.0096 4 259
  75.0218 0.8 51
  76.0177 15.4 999
  77.0378 0.6 38
  78.0333 6.4 415
  84.9837 1.6 103
  87.0232 0.6 38
  89.0384 0.4 25
  98.015 0.7 45
  102.0449 1 64
  111.997 2.3 149
  113.0367 1.7 110
  114.0322 0.6 38
  114.0453 0.6 38
  115.0538 1 64
  125.0381 0.5 32
  126.046 2 129
  137.0364 0.8 51
  138.0321 0.5 32
  139.0534 2.5 162
  140.0491 2.1 136
  149.0383 1.4 90
  150.0454 5.5 356
  151.0536 3.8 246
  152.0612 2.5 162
  162.0447 1.2 77
  163.0539 3.8 246
  164.0505 1.3 84
  165.0657 1.1 71
  166.065 0.7 45
  173.0383 0.5 32
  174.045 2.1 136
  175.0445 1.9 123
  176.0481 1.4 90
  176.0606 0.9 58
  177.056 2.1 136
  179.0598 0.5 32
  186.0452 1 64
  187.0535 4.9 317
  188.0522 4 259
  189.0677 4.7 304
  190.064 3.2 207
  197.0355 0.6 38
  198.0449 3.5 227
  199.0395 0.9 58
  199.0516 2.2 142
  200.0612 3.8 246
  201.0565 2.4 155
  202.0637 1.4 90
  203.0707 0.7 45
  212.0494 1.2 77
  213.0577 1.9 123
  214.065 12.4 804
  215.069 3.7 240
  216.0694 2.2 142
  223.0438 0.5 32
  224.0502 0.9 58
  225.0561 3.8 246
  226.0629 1.9 123
  227.0712 1.7 110
  239.0614 0.8 51
  240.0683 3.9 252
  241.0743 5.5 356
  242.0823 3 194
  250.0499 0.8 51
  251.0602 0.9 58
  252.0658 0.6 38
  270.0795 0.5 32
//