ACCESSION: MSBNK-BAFG-CSL23111017543
RECORD_TITLE: Ipconazole; 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$NAME: Ipconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₂₄ClN₃O
CH$EXACT_MASS: 333.1608
CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
CH$LINK: CAS 125225-28-7
CH$LINK: INCHIKEY QTYCMDBMOLSEAM-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 13.862 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681
MS$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$SPLASH: splash10-00di-9000000000-e16331e125b528327f47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.0228 1.4 30
  42.0206 1 22
  43.0291 18.9 417
  48.9836 0.8 17
  51.0226 0.8 17
  61.0065 0.9 19
  62.0145 1.9 41
  63.0224 6.3 139
  64.0297 0.6 13
  65.0377 0.9 19
  70.0396 45.2 999
  72.9829 4.5 99
  74.9996 0.8 17
  77.0374 1.3 28
  89.0381 12.6 278
  90.0457 2.3 50
  98.9986 4.3 95
  115.0532 3.8 83
  125.0136 1.8 39
  127.0531 0.8 17
  128.0601 1.7 37
  141.0666 0.5 11
//