ACCESSION: MSBNK-Eawag-EQ358601
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0006-0490000000-f0b8e7e92eec6887b351
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.29
58.0651 C3H8N+ 1 58.0651 -1.13
70.0651 C4H8N+ 1 70.0651 -0.37
79.0541 C6H7+ 1 79.0542 -1.48
91.0538 C7H7+ 1 91.0542 -4.47
93.0699 C7H9+ 1 93.0699 0.25
105.0699 C8H9+ 1 105.0699 0.32
106.0778 C8H10+ 1 106.0777 0.93
119.0856 C9H11+ 1 119.0855 0.36
121.1012 C9H13+ 1 121.1012 -0.14
123.0804 C8H11O+ 1 123.0804 -0.42
141.0698 C11H9+ 1 141.0699 -0.69
150.1277 C10H16N+ 1 150.1277 -0.11
165.0699 C13H9+ 1 165.0699 -0.16
170.0964 C12H12N+ 1 170.0964 -0.39
179.0854 C14H11+ 1 179.0855 -0.88
191.0854 C15H11+ 1 191.0855 -0.56
193.1012 C15H13+ 1 193.1012 0.02
205.1012 C16H13+ 1 205.1012 0.21
207.1167 C16H15+ 1 207.1168 -0.47
219.117 C17H15+ 1 219.1168 0.7
235.148 C18H19+ 1 235.1481 -0.5
236.1434 C17H18N+ 1 236.1434 -0.07
249.1637 C19H21+ 1 249.1638 -0.35
261.1638 C20H21+ 1 261.1638 0.16
292.2059 C21H26N+ 1 292.206 -0.33
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0699 4754149 7
58.0651 646676.2 1
70.0651 1428335.4 2
79.0541 2856459.2 4
91.0538 1026502.6 1
93.0699 28035132 43
105.0699 1874273 2
106.0778 821327.1 1
119.0856 896867 1
121.1012 9638382 14
123.0804 781983.4 1
141.0698 283739264 440
150.1277 10617912 16
165.0699 2028390 3
170.0964 19274700 29
179.0854 3484666.8 5
191.0854 2023070.9 3
193.1012 1456609 2
205.1012 13747148 21
207.1167 674055.9 1
219.117 2107894 3
235.148 1265303 1
236.1434 3761675 5
249.1637 3248470.5 5
261.1638 7880204 12
292.2059 643631936 999
//
