ACCESSION: MSBNK-BAFG-CSL23111016961
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01tc-4590000000-d3546e7daae1d5171f8a
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  49.0075 0.6 32
  50.0151 3.6 193
  51.0227 7.9 424
  52.018 0.5 26
  61.9785 1.4 75
  63.0226 0.5 26
  74.0141 0.5 26
  75.0095 3.1 166
  76.0181 18.6 999
  77.0262 0.5 26
  77.0397 0.4 21
  78.0333 11.1 596
  84.9843 2.7 145
  89.038 0.5 26
  111.9937 7.4 397
  113.0016 0.8 42
  113.0386 1.3 69
  114.0346 0.7 37
  114.0464 0.8 42
  115.0523 0.5 26
  126.0458 0.9 48
  139.0538 1.3 69
  140.0493 2 107
  141.0435 0.6 32
  142.0531 0.5 26
  149.0382 1 53
  150.045 3.1 166
  151.052 4.1 220
  152.0611 3.9 209
  163.0549 1.2 64
  164.0568 1.5 80
  165.0684 1.4 75
  166.0644 1.9 102
  167.0759 0.8 42
  174.0443 1 53
  175.0532 1.8 96
  176.0587 2.4 128
  177.0569 4.6 247
  178.062 0.6 32
  187.0541 1.7 91
  188.0484 0.5 26
  188.0603 2.1 112
  189.0551 1.2 64
  189.069 4.9 263
  190.0644 4.5 241
  191.0741 0.8 42
  198.0441 1.4 75
  199.0372 0.5 26
  199.0529 2.7 145
  200.0605 5.3 284
  201.059 3.8 204
  202.0639 3.2 171
  203.0725 2.5 134
  204.0557 0.7 37
  204.0794 0.7 37
  212.0507 0.4 21
  213.0563 1.2 64
  214.0641 12.7 682
  215.0718 6.5 349
  216.0765 6.1 327
  217.0824 1.3 69
  223.041 0.5 26
  224.0488 0.8 42
  225.0572 5.6 300
  226.0643 3.3 177
  227.0568 0.6 32
  227.072 4.3 230
  228.0775 1.7 91
  239.0634 0.5 26
  240.0673 3.7 198
  241.0753 11.6 623
  242.0829 15.6 837
  243.0925 2.2 118
  244.0737 0.6 32
  245.0717 0.5 26
  251.0589 0.9 48
  252.068 2.3 123
  253.0746 3.5 187
  254.0821 0.4 21
  269.07 1.5 80
  270.0787 2 107
  271.0846 0.9 48
//