ACCESSION: MSBNK-Eawag-EQ358608
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-5900000000-60bb9b71e77f5d874308
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
55.0543 C4H7+ 1 55.0542 0.79
61.0072 C5H+ 1 61.0073 -0.43
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.1
65.0386 C5H5+ 1 65.0386 0.05
74.0149 C6H2+ 1 74.0151 -2.59
75.0229 C6H3+ 1 75.0229 -1.02
76.0307 C6H4+ 1 76.0308 -0.41
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 -0.59
81.0335 C5H5O+ 1 81.0335 -0.14
87.0229 C7H3+ 1 87.0229 -0.3
89.0386 C7H5+ 1 89.0386 -0.19
91.0542 C7H7+ 1 91.0542 0.26
95.0491 C6H7O+ 1 95.0491 -0.01
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 -0.55
105.0447 C6H5N2+ 1 105.0447 0.15
105.0698 C8H9+ 1 105.0699 -0.63
113.0386 C9H5+ 1 113.0386 0.03
114.0466 C9H6+ 1 114.0464 1.39
115.0542 C9H7+ 1 115.0542 -0.14
126.0463 C10H6+ 1 126.0464 -0.96
132.0568 C9H8O+ 1 132.057 -0.88
139.0542 C11H7+ 1 139.0542 0.02
140.062 C11H8+ 1 140.0621 -0.44
141.0698 C11H9+ 1 141.0699 -0.4
189.0697 C15H9+ 1 189.0699 -1.09
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 7745910 19
51.023 8758796 22
53.0022 1439427.9 3
53.0386 5107387.5 13
55.0543 608498.4 1
61.0072 1007762.4 2
62.0151 6530591 16
63.0229 31935200 82
65.0386 44247504 113
74.0149 1186552.4 3
75.0229 2526195 6
76.0307 1337950.6 3
77.0385 11623005 29
78.0464 2608440.2 6
79.0542 2877462.5 7
81.0335 762735.1 1
87.0229 2159217 5
89.0386 59449328 153
91.0542 52281660 134
95.0491 13190174 33
102.0464 6652898 17
103.0542 880817.4 2
105.0447 8922921 22
105.0698 594518.7 1
113.0386 1247323.8 3
114.0466 1623016.4 4
115.0542 387864544 999
126.0463 1636080.5 4
132.0568 713725.2 1
139.0542 16186563 41
140.062 1857398.4 4
141.0698 12524191 32
189.0697 718494.5 1
//
