ACCESSION: MSBNK-BAFG-CSL23111018701
RECORD_TITLE: Benalaxyl; 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$NAME: Benalaxyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-00ou-9200000000-2b39cb7985b4a0e514ba
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0068 6 48
  38.0148 6.2 49
  39.0226 46.8 376
  41.0386 10.5 84
  50.0146 5.5 44
  51.0224 24.1 194
  53.038 1.5 12
  61.0064 2.6 20
  62.0146 4.9 39
  63.0223 14.5 116
  65.0382 124.1 999
  77.0379 103.8 835
  78.0315 2.1 16
  78.0452 8.6 69
  79.0536 29 233
  80.0482 3.6 28
  89.0367 4.4 35
  90.0461 1.5 12
  91.0537 119.4 961
  93.0562 1.7 13
  93.0678 2 16
  102.0457 2.4 19
  103.0525 16.9 136
  104.0482 2.3 18
  105.0442 2.8 22
  105.0688 3.9 31
  106.0643 41.8 336
  115.0526 4 32
  117.056 8.4 67
  118.0641 6.9 55
  120.0797 22.9 184
  130.065 1.6 12
  132.08 5 40
  152.0618 1.7 13
  180.0789 1.3 10
//