ACCESSION: MSBNK-Eawag-EQ358603
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3586
CH$NAME: Terbinafine
CH$NAME: Terbinex
CH$NAME: N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H25N
CH$EXACT_MASS: 291.19870
CH$SMILES: CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21
CH$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
CH$LINK: CAS
91161-71-6
CH$LINK: PUBCHEM
CID:5402
CH$LINK: INCHIKEY
DOMXUEMWDBAQBQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5209
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.2054
MS$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 1.9.6
PK$SPLASH: splash10-0006-1900000000-c3d0de6dc16ec4a2b7fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 -0.29
67.0542 C5H7+ 1 67.0542 -0.84
77.0385 C6H5+ 1 77.0386 -0.86
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 -0.08
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.36
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 0.03
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 0.13
106.0778 C8H10+ 1 106.0777 0.64
115.0541 C9H7+ 1 115.0542 -1.54
119.0856 C9H11+ 1 119.0855 0.36
121.1011 C9H13+ 1 121.1012 -0.63
133.0761 C8H9N2+ 1 133.076 0.34
141.0698 C11H9+ 1 141.0699 -0.47
150.1276 C10H16N+ 1 150.1277 -0.51
165.0698 C13H9+ 1 165.0699 -0.28
170.0964 C12H12N+ 1 170.0964 -0.27
179.0852 C14H11+ 1 179.0855 -1.71
191.0855 C15H11+ 1 191.0855 -0.14
193.1012 C15H13+ 1 193.1012 0.17
203.0857 C16H11+ 1 203.0855 0.75
205.1012 C16H13+ 1 205.1012 0.31
261.1638 C20H21+ 1 261.1638 0.05
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0386 1799089.9 2
55.0542 2557005.5 3
57.0699 2274562.2 2
67.0542 840137.8 1
77.0385 4649250 5
79.0542 16752846 21
81.0699 838507.3 1
91.0542 25779466 32
93.0699 76065656 96
95.0491 4705421 5
103.0542 2398125.2 3
105.0447 3597064.2 4
105.0699 19969664 25
106.0778 1714487.1 2
115.0541 2241679.5 2
119.0856 4793465 6
121.1011 2171630.5 2
133.0761 1241137 1
141.0698 790001280 999
150.1276 2877818 3
165.0698 1006237.2 1
170.0964 8726261 11
179.0852 1541716.5 1
191.0855 791575.8 1
193.1012 843363.7 1
203.0857 1353816.8 1
205.1012 3555855.2 4
261.1638 890144.7 1
//
