ACCESSION: MSBNK-Eawag-EQ358606
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-1900000000-9201171e6ae943b002b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.23
51.0229 C4H3+ 1 51.0229 -0.72
53.0386 C4H5+ 1 53.0386 0.44
55.0542 C4H7+ 1 55.0542 0.06
63.0228 C5H3+ 1 63.0229 -2.64
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.7
77.0385 C6H5+ 1 77.0386 -0.86
78.0463 C6H6+ 1 78.0464 -1.05
79.0542 C6H7+ 1 79.0542 -0.46
81.0334 C5H5O+ 1 81.0335 -0.76
81.0699 C6H9+ 1 81.0699 -0.08
89.0385 C7H5+ 1 89.0386 -1.2
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.36
95.0491 C6H7O+ 1 95.0491 -0.01
103.0542 C8H7+ 1 103.0542 -0.06
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 -0.06
106.0778 C8H10+ 1 106.0777 1.02
115.0542 C9H7+ 1 115.0542 -0.06
119.0858 C9H11+ 1 119.0855 1.87
120.0808 C8H10N+ 1 120.0808 0.45
139.0541 C11H7+ 1 139.0542 -0.55
140.0618 C11H8+ 1 140.0621 -1.94
141.0698 C11H9+ 1 141.0699 -0.47
165.0698 C13H9+ 1 165.0699 -0.34
178.0778 C14H10+ 1 178.0777 0.33
189.0699 C15H9+ 1 189.0699 0.28
202.0776 C16H10+ 1 202.0777 -0.36
203.0854 C16H11+ 1 203.0855 -0.82
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.015 1458903 2
51.0229 1376697 2
53.0386 7855799 14
55.0542 2648696.5 4
63.0228 2571233.2 4
65.0385 3123766.5 5
67.0542 1137406.5 2
77.0385 19509090 36
78.0463 1000897.9 1
79.0542 16365413 30
81.0334 868722.2 1
81.0699 1765033.6 3
89.0385 800682.4 1
91.0542 53446276 100
93.0699 7437762 13
95.0491 27310974 51
103.0542 4680641.5 8
105.0447 19339212 36
105.0699 3089563.5 5
106.0778 548786.9 1
115.0542 277215680 520
119.0858 1008461.5 1
120.0808 537793.5 1
139.0541 1936360.4 3
140.0618 1199249.1 2
141.0698 531774688 999
165.0698 1256194.8 2
178.0778 1386452.2 2
189.0699 1353468.5 2
202.0776 833191.4 1
203.0854 745168.8 1
//
