ACCESSION: MSBNK-UFZ-WANA2204237762PH
RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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 D02375
CH$LINK: PUBCHEM CID:1549008
CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N
CH$LINK: CHEMSPIDER 1266005
CH$LINK: COMPTOX DTXSID2023640

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.674 min

MS$FOCUSED_ION: BASE_PEAK 292.2067
MS$FOCUSED_ION: PRECURSOR_M/Z 292.206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39536112
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0006-1900000000-2f706624e5f94d434a78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -3.96
  67.054 C5H7+ 1 67.0542 -2.7
  77.0385 C6H5+ 1 77.0386 -0.61
  79.0542 C6H7+ 1 79.0542 -0.65
  81.0698 C6H9+ 1 81.0699 -0.6
  91.0542 C7H7+ 1 91.0542 0.1
  93.0699 C7H9+ 1 93.0699 0.08
  103.0543 C8H7+ 1 103.0542 0.44
  105.0699 C8H9+ 1 105.0699 -0.08
  106.0777 C8H10+ 1 106.0777 0.35
  115.0542 C9H7+ 1 115.0542 0.06
  119.0855 C9H11+ 1 119.0855 0.05
  141.0699 C11H9+ 1 141.0699 0.01
  165.0697 C13H9+ 1 165.0699 -1.29
  178.0775 C14H10+ 1 178.0777 -1.08
  203.086 C16H11+ 1 203.0855 2.32
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.054 21429.9 3
  67.054 9351 1
  77.0385 220763.9 38
  79.0542 174051.2 30
  81.0698 17976.4 3
  91.0542 304632.8 53
  93.0699 240429.6 42
  103.0543 40567.2 7
  105.0699 96877.1 16
  106.0777 23508.7 4
  115.0542 314313.5 54
  119.0855 26699.7 4
  141.0699 5710446.5 999
  165.0697 6541.7 1
  178.0775 8812.2 1
  203.086 6492.2 1
//