ACCESSION: MSBNK-Eawag-EQ358604
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0006-1900000000-c0dfc178b4fe4f3b2bf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
55.0542 C4H7+ 1 55.0542 -0.12
57.0699 C4H9+ 1 57.0699 0.06
67.0543 C5H7+ 1 67.0542 0.5
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.46
81.0698 C6H9+ 1 81.0699 -0.45
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.25
95.0491 C6H7O+ 1 95.0491 -0.12
103.0542 C8H7+ 1 103.0542 -0.26
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 0.03
106.0777 C8H10+ 1 106.0777 -0.02
115.0542 C9H7+ 1 115.0542 -0.14
119.0856 C9H11+ 1 119.0855 0.61
139.0539 C11H7+ 1 139.0542 -1.99
141.0698 C11H9+ 1 141.0699 -0.69
165.0699 C13H9+ 1 165.0699 0.08
170.0964 C12H12N+ 1 170.0964 0.08
179.0852 C14H11+ 1 179.0855 -1.71
190.0776 C15H10+ 1 190.0777 -0.48
203.0856 C16H11+ 1 203.0855 0.26
205.1011 C16H13+ 1 205.1012 -0.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0386 4231921 5
55.0542 3449994.2 4
57.0699 1531559 1
67.0543 1349234.5 1
77.0385 10129315 12
79.0542 22409446 27
81.0698 1082882.4 1
91.0542 42323040 52
93.0699 44455036 54
95.0491 12974543 16
103.0542 4913107.5 6
105.0447 9563412 11
105.0699 14061332 17
106.0777 1847227.9 2
115.0542 15656695 19
119.0856 3367554.8 4
139.0539 1010089.3 1
141.0698 808471232 999
165.0699 1085724.9 1
170.0964 2882442.2 3
179.0852 1048833.4 1
190.0776 1639309.6 2
203.0856 812845 1
205.1011 815027.6 1
//
