ACCESSION: MSBNK-CASMI_2016-SM860901
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8609
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$EXACT_MASS: 291.19870
CH$SMILES: CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.803 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.2056
MS$FOCUSED_ION: PRECURSOR_M/Z 292.206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-1920000000-a7ec8e83df0d61d1f6b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.2
55.0544 C4H7+ 1 55.0542 3.12
57.07 C4H9+ 1 57.0699 3.01
77.0386 C6H5+ 1 77.0386 0.42
79.0543 C6H7+ 1 79.0542 0.34
91.0542 C7H7+ 1 91.0542 0.08
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 0.04
103.0543 C8H7+ 1 103.0542 0.64
105.0446 C6H5N2+ 1 105.0447 -1.5
105.0699 C8H9+ 1 105.0699 0.12
106.0777 C8H10+ 1 106.0777 -0.02
115.0542 C9H7+ 1 115.0542 -0.06
119.0855 C9H11+ 1 119.0855 -0.23
121.1012 C9H13+ 1 121.1012 0.55
123.0804 C8H11O+ 1 123.0804 -0.44
141.0698 C11H9+ 1 141.0699 -0.37
150.1278 C10H16N+ 1 150.1277 0.28
165.0698 C13H9+ 1 165.0699 -0.27
170.0965 C12H12N+ 1 170.0964 0.22
179.0856 C14H11+ 1 179.0855 0.28
190.0777 C15H10+ 1 190.0777 0.06
191.0859 C15H11+ 1 191.0855 2.16
193.1012 C15H13+ 1 193.1012 0.36
203.0856 C16H11+ 1 203.0855 0.54
205.1011 C16H13+ 1 205.1012 -0.16
236.143 C17H18N+ 1 236.1434 -1.58
249.1638 C19H21+ 1 249.1638 0.07
261.1638 C20H21+ 1 261.1638 -0.09
292.206 C21H26N+ 1 292.206 0.12
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0388 1101983 2
55.0544 604925.3 1
57.07 1206454 2
77.0386 2084877.1 4
79.0543 8744926 19
91.0542 13304517 29
93.0699 38790168 86
95.0491 4585717 10
103.0543 1432236.2 3
105.0446 1170810.1 2
105.0699 8321275.5 18
106.0777 616742.1 1
115.0542 2736080.5 6
119.0855 2095419.1 4
121.1012 2904397.8 6
123.0804 917623.1 2
141.0698 449640064 999
150.1278 3916394.5 8
165.0698 894092.2 1
170.0965 8378682.5 18
179.0856 2057799.5 4
190.0777 538161.2 1
191.0859 700881.4 1
193.1012 736651.2 1
203.0856 786773.8 1
205.1011 4680062.5 10
236.143 1235929.2 2
249.1638 584164.2 1
261.1638 2531638 5
292.206 147939024 328
//
