ACCESSION: MSBNK-BAFG-CSL23111018707
RECORD_TITLE: Benalaxyl; 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$NAME: Benalaxyl
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₀H₂₃NO₃
CH$EXACT_MASS: 325.1678
CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
CH$LINK: CAS 71626-11-4
CH$LINK: INCHIKEY CJPQIRJHIZUAQP-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 13.881 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751
MS$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$SPLASH: splash10-052f-9500000000-0fb0c96ddd08b9f48152
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0226 16.3 47
  41.0379 5.1 14
  51.0227 5.9 17
  63.0219 6 17
  65.0381 110.3 319
  77.038 74.2 215
  78.0453 6.9 20
  79.0535 52.3 151
  91.0538 344.5 999
  93.0697 3.8 11
  103.0536 35.5 102
  104.0602 3.9 11
  105.069 41.4 120
  106.0645 134.7 390
  107.0714 5.9 17
  117.0558 5.9 17
  118.0643 26.3 76
  120.0798 78.5 227
  121.0878 25.9 75
  132.0798 20.7 60
  133.0875 13.2 38
  148.1124 14.2 41
  180.0802 5.7 16
//