ACCESSION: MSBNK-BAFG-CSL23111018703
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ftr-9000000000-f5620881cc107743253a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  35.9988 1.9 30
  37.0073 10.7 169
  38.0149 8.7 137
  39.0226 56 888
  41.0385 6.8 107
  49.0066 1.1 17
  50.0145 9 142
  51.0225 32.7 518
  52.0299 1.3 20
  53.038 1 15
  59.9981 1 15
  61.0064 2.8 44
  62.0144 7.3 115
  63.0227 16.7 264
  65.0381 63 999
  66.0455 0.8 12
  67.0403 1.1 17
  74.0137 1.1 17
  75.0222 0.7 11
  77.0378 60.4 957
  78.0331 0.8 12
  78.0461 4.7 74
  79.0535 7.9 125
  80.0489 2.5 39
  89.0374 5 79
  90.0455 1.6 25
  91.0533 35.1 556
  93.0561 0.7 11
  93.0686 0.7 11
  102.0458 1.3 20
  103.0535 5.2 82
  104.0486 1.6 25
  105.0449 1.6 25
  106.0646 8.5 134
  115.0513 1.6 25
  117.0574 4 63
  118.0645 1.5 23
  119.0724 0.7 11
  120.0804 3.8 60
  130.063 1.3 20
  132.0817 0.7 11
  152.0627 1.5 23
//