ACCESSION: MSBNK-BAFG-CSL2311106467
RECORD_TITLE: Naftifine; 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$NAME: Naftifine
CH$COMPOUND_CLASS: Pharmaceutical; Fungicide
CH$FORMULA: C₂₁H₂₁N
CH$EXACT_MASS: 287.1674
CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3
CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
CH$LINK: CAS 65472-88-0
CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 8.505 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 288.1747
MS$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$SPLASH: splash10-014i-9800000000-ada2ed45ce69ff9f2c43
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0439 58.2 344
  74.0183 4.1 24
  75.0256 3.3 19
  76.0333 2.7 15
  77.0401 3.9 23
  86.0177 1.7 10
  87.0247 3 17
  89.0409 61.7 365
  91.0563 67 396
  102.0465 4.5 26
  113.0381 3 17
  114.0455 3.1 18
  115.055 168.6 999
  139.0531 11.9 70
  141.0697 2.6 15
//