ACCESSION: MSBNK-Athens_Univ-AU271206
RECORD_TITLE: Terbinafine; LC-ESI-QTOF; MS2; CE: Ramp 21.3-32.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.3-32.0 eV
AC$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 9.795 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$FOCUSED_ION: BASE_PEAK 292.207
MS$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$SPLASH: splash10-0006-1900000000-9e0cc727657497644ae3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.73
  91.0547 C7H7+ 1 91.0542 5.57
  93.0705 C7H9+ 1 93.0699 6.74
  94.0737 C6[13]CH9+ 1 94.0738 -0.61
  105.071 C8H9+ 1 105.0699 10.25
  115.0541 C9H7+ 1 115.0542 -1.44
  119.0857 C9H11+ 1 119.0855 1.57
  121.1019 C9H13+ 1 121.1012 6.37
  141.0699 C11H9+ 1 141.0699 -0.06
  142.073 C10[13]CH9+ 1 142.0738 -5.31
  143.0758 C9[13]C2H9+ 1 143.0771 -9.47
  150.1273 C10H16N+ 1 150.1277 -2.8
  170.0961 C12H12N+ 1 170.0964 -2.03
  205.1005 C16H13+ 1 205.1012 -3.31
  292.2066 C21H26N+ 1 292.206 2.28
  293.2098 C20[13]CH26N+ 1 293.2099 -0.43
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.0541 40776 32
  91.0547 47672 38
  93.0705 221368 177
  94.0737 16268 13
  105.071 33076 26
  115.0541 26388 21
  119.0857 6652 5
  121.1019 10964 8
  141.0699 1249216 999
  142.073 184532 147
  143.0758 7140 5
  150.1273 7496 5
  170.0961 20252 16
  205.1005 10276 8
  292.2066 23656 18
  293.2098 7288 5
//