ACCESSION: MSBNK-BAFG-CSL2311106466
RECORD_TITLE: Naftifine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-014r-9300000000-1fe35fde900590cbd851
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  60.0047 1.2 38
  63.0591 0.9 28
  65.0432 31.1 999
  73.0126 1.1 35
  74.0184 8.3 266
  75.0256 4.5 144
  76.0335 1.7 54
  77.0402 1.9 61
  78.0497 0.5 16
  85.0098 1.1 35
  86.0176 4.7 150
  87.0251 4.8 154
  88.0318 1.3 41
  89.0402 29.8 957
  91.0553 12.9 414
  98.0158 1.3 41
  102.0466 1.5 48
  113.038 2.8 89
  114.0464 1.6 51
  115.0542 28.8 925
  139.053 3.1 99
//