ACCESSION: MSBNK-Eawag-EQ358607
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-014i-2900000000-ee0a358da932783f63ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.63
55.0542 C4H7+ 1 55.0542 0.06
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 0.06
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 0.2
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.46
81.0336 C5H5O+ 1 81.0335 0.73
89.0386 C7H5+ 1 89.0386 -0.07
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.68
95.0492 C6H7O+ 1 95.0491 0.2
102.0464 C8H6+ 1 102.0464 0.38
103.0542 C8H7+ 1 103.0542 -0.06
105.0448 C6H5N2+ 1 105.0447 0.53
105.0698 C8H9+ 1 105.0699 -0.35
114.0465 C9H6+ 1 114.0464 0.78
115.0542 C9H7+ 1 115.0542 0.03
126.0463 C10H6+ 1 126.0464 -0.81
139.0543 C11H7+ 1 139.0542 0.24
140.0621 C11H8+ 1 140.0621 0.35
141.0699 C11H9+ 1 141.0699 -0.05
165.0697 C13H9+ 1 165.0699 -1.07
178.0777 C14H10+ 1 178.0777 0.1
189.07 C15H9+ 1 189.0699 0.44
202.0776 C16H10+ 1 202.0777 -0.45
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 4073221.2 7
51.0229 4047978 7
53.0022 805752.1 1
53.0386 7540639.5 14
55.0542 1515761.1 2
62.0151 1788605.1 3
63.0229 12497735 24
65.0386 13956108 27
67.0542 630435.7 1
77.0385 19189940 37
78.0464 2216563.2 4
79.0542 6434178.5 12
81.0336 745275.5 1
89.0386 12359188 24
91.0543 58545468 114
93.0699 584666.6 1
95.0492 23059066 44
102.0464 2900772.2 5
103.0542 1690894 3
105.0448 15408214 30
105.0698 852122.1 1
114.0465 1058268.4 2
115.0542 512410656 999
126.0463 583417.1 1
139.0543 9882803 19
140.0621 3039407 5
141.0699 115470416 225
165.0697 952902.2 1
178.0777 676628 1
189.07 937687.1 1
202.0776 758712.6 1
//
