ACCESSION: MSBNK-BAFG-CSL23111016959
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00bc-2390000000-1aa6f65e7f25c20a4e12
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  49.0067 0.5 17
  50.0145 1.6 56
  51.0226 4.4 156
  61.9792 0.6 21
  75.0099 1.3 46
  76.0179 14.2 504
  78.0331 16.3 579
  84.9832 1.4 49
  111.9939 21.6 767
  113.0018 1.3 46
  113.0366 0.6 21
  114.0089 0.4 14
  114.032 0.7 24
  115.0538 0.5 17
  139.9896 1.8 63
  140.0486 2.2 78
  142.0512 0.6 21
  150.0462 0.8 28
  151.0533 1.4 49
  152.0607 5 177
  163.0523 0.4 14
  164.0538 0.6 21
  165.0668 0.9 31
  166.0578 1.4 49
  167.0729 1 35
  168.0688 1 35
  174.0457 0.6 21
  175.0536 0.7 24
  176.0612 0.6 21
  177.0572 4.5 159
  178.0678 0.9 31
  179.0602 0.7 24
  188.059 0.6 21
  189.0523 0.4 14
  189.0686 3.7 131
  190.0638 2.5 88
  191.0729 0.7 24
  198.0473 0.5 17
  199.0515 1.5 53
  200.0607 3.6 127
  201.0648 3.4 120
  202.0712 2.8 99
  203.072 3.4 120
  204.0796 1.1 39
  214.0645 4.8 170
  215.073 4.2 149
  216.0798 9.4 334
  217.0853 2.9 103
  218.0834 2.1 74
  225.0557 2.8 99
  226.0641 4.2 149
  227.0721 10.3 366
  228.0801 5.8 206
  229.0771 1.4 49
  240.0679 0.8 28
  241.0752 5 177
  242.083 28.1 999
  243.0912 18.1 643
  244.075 1.2 42
  244.0983 2.3 81
  245.0739 1.3 46
  251.0576 1.3 46
  252.0682 3.5 124
  253.0751 9.7 344
  254.0826 2.1 74
  255.0905 0.7 24
  262.0428 0.5 17
  263.0381 0.8 28
  269.0707 1.7 60
  270.0784 5.4 191
  271.0862 24.1 856
  272.0941 2.6 92
  289.0544 0.9 31
  305.0514 0.5 17
//