ACCESSION: MSBNK-Athens_Univ-AU271202
RECORD_TITLE: Terbinafine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2712

CH$NAME: Terbinafine
CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₅N
CH$EXACT_MASS: 291.1986998
CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
CH$LINK: CAS 91161-71-6
CH$LINK: CHEBI 9448
CH$LINK: KEGG C08079
CH$LINK: PUBCHEM CID:1549008
CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N
CH$LINK: CHEMSPIDER 1266005
CH$LINK: COMPTOX DTXSID2023640

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.782 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 292.2071
MS$FOCUSED_ION: PRECURSOR_M/Z 292.206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-43155d254d641fc80f77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.5
  121.1005 C9H13+ 1 121.1012 -5.26
  141.0698 C11H9+ 1 141.0699 -0.57
  143.0754 C9[13]C2H9+ 1 143.0771 -11.81
  150.1268 C10H16N+ 1 150.1277 -6.35
  170.0954 C12H12N+ 1 170.0964 -6.18
  179.0842 C14H11+ 1 179.0855 -7.21
  205.1003 C16H13+ 1 205.1012 -4.14
  261.1629 C20H21+ 1 261.1638 -3.21
  292.2059 C21H26N+ 1 292.206 -0.09
  293.209 C20[13]CH26N+ 1 293.2099 -3.1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0538 48508 19
  121.1005 18952 7
  141.0698 2505792 999
  143.0754 17296 6
  150.1268 36092 14
  170.0954 80556 32
  179.0842 13608 5
  205.1003 38776 15
  261.1629 24796 9
  292.2059 175492 69
  293.209 42136 16
//