ACCESSION: MSBNK-Eawag-EQ358602
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0006-1900000000-0d5ca024e7d00c14077a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 0.06
63.0228 C5H3+ 1 63.0229 -1.85
70.0651 C4H8N+ 1 70.0651 -0.79
77.0385 C6H5+ 1 77.0386 -1.38
79.0542 C6H7+ 1 79.0542 -0.46
83.0855 C6H11+ 1 83.0855 -0.2
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.36
95.0492 C6H7O+ 1 95.0491 0.2
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.22
106.0778 C8H10+ 1 106.0777 0.64
115.0539 C9H7+ 1 115.0542 -2.49
119.0856 C9H11+ 1 119.0855 0.61
121.1012 C9H13+ 1 121.1012 0.19
123.0803 C8H11O+ 1 123.0804 -0.99
133.0761 C8H9N2+ 1 133.076 0.42
139.0541 C11H7+ 1 139.0542 -0.7
140.0618 C11H8+ 1 140.0621 -1.73
141.0698 C11H9+ 1 141.0699 -0.47
150.1277 C10H16N+ 1 150.1277 -0.17
165.0698 C13H9+ 1 165.0699 -0.28
170.0964 C12H12N+ 1 170.0964 -0.03
179.0854 C14H11+ 1 179.0855 -0.76
191.0854 C15H11+ 1 191.0855 -0.61
193.1008 C15H13+ 1 193.1012 -1.8
203.0856 C16H11+ 1 203.0855 0.41
205.1012 C16H13+ 1 205.1012 0.36
207.117 C16H15+ 1 207.1168 0.93
219.1168 C17H15+ 1 219.1168 -0.21
236.1433 C17H18N+ 1 236.1434 -0.11
249.1641 C19H21+ 1 249.1638 1.26
261.164 C20H21+ 1 261.1638 0.74
292.206 C21H26N+ 1 292.206 0.08
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0543 1063801.2 1
57.0699 5077147 7
63.0228 851620.1 1
70.0651 1035024.1 1
77.0385 1192321.6 1
79.0542 10242543 14
83.0855 868968.9 1
91.0542 8062006.5 11
93.0699 90811064 127
95.0492 837765.9 1
105.0448 713709.6 1
105.0699 12590299 17
106.0778 736261.8 1
115.0539 1099875.8 1
119.0856 3426196.2 4
121.1012 11654246 16
123.0803 2232955.8 3
133.0761 2387756.5 3
139.0541 821854.4 1
140.0618 780151.9 1
141.0698 711524608 999
150.1277 10727278 15
165.0698 1511418.9 2
170.0964 17966430 25
179.0854 3221936.2 4
191.0854 1826458.9 2
193.1008 1795186.8 2
203.0856 983147.3 1
205.1012 9774183 13
207.117 746206.9 1
219.1168 1428887.6 2
236.1433 2165316.8 3
249.1641 814371.7 1
261.164 4941761.5 6
292.206 36552652 51
//
