ACCESSION: MSBNK-BAFG-CSL23111018704
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00p3-9100000000-dea39c772eb04157a17a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  35.9988 1.4 14
  37.0067 9.8 99
  38.0148 7.9 80
  39.0226 54.3 552
  41.0386 10.5 106
  50.015 8.8 89
  51.0227 33.4 339
  53.0375 1.1 11
  61.0065 3.6 36
  62.0144 7.1 72
  63.0221 15.1 153
  65.0381 98.2 999
  66.046 1 10
  67.0409 1.1 11
  77.0379 85 864
  78.0324 1.5 15
  78.0455 5.5 55
  79.0539 16 162
  80.0486 3.6 36
  89.0377 4.9 49
  90.0455 1.7 17
  91.0536 65.1 662
  93.059 1.1 11
  102.0457 1.4 14
  103.0534 8.5 86
  104.0499 2.4 24
  105.0435 2.1 21
  105.0683 1.7 17
  106.0644 20.5 208
  115.053 2.5 25
  117.0554 5.6 56
  118.0636 3.7 37
  120.0795 9 91
  130.0638 1.5 15
  132.0801 1.8 18
  152.0617 1.1 11
//