ACCESSION: MSBNK-BAFG-CSL23111018693
RECORD_TITLE: Benalaxyl; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ftr-9000000000-206874d831de8d2ff5af
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  35.9994 1.9 31
  37.0071 12.9 211
  38.0147 9.9 162
  39.0227 60.8 999
  41.0381 5.5 90
  49.007 1.2 19
  50.0146 12.7 208
  51.0225 32.6 535
  52.0306 0.7 11
  53.0372 1.5 24
  59.9989 1.1 18
  61.0058 4.7 77
  62.0142 10.2 167
  63.0223 14.9 244
  65.038 45.9 754
  66.0449 0.8 13
  67.042 0.7 11
  74.0151 1.3 21
  75.0215 1 16
  77.0379 44.9 737
  78.0452 3.6 59
  79.0533 3 49
  80.0474 1.3 21
  89.0371 5 82
  90.0453 1.2 19
  91.0531 21.1 346
  102.0444 0.8 13
  103.0523 2.9 47
  104.0478 1.1 18
  105.0426 0.7 11
  106.0633 3.8 62
  115.0524 1.2 19
  117.0563 2.3 37
  118.0642 1 16
  120.0791 1.6 26
  130.063 0.6 9
  152.0625 1.1 18
//