ACCESSION: MSBNK-Eawag-EQ358609
RECORD_TITLE: Terbinafine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9500000000-a0625a9309d7908a0eed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 0
55.0543 C4H7+ 1 55.0542 0.61
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.13
74.0151 C6H2+ 1 74.0151 -0.56
75.0229 C6H3+ 1 75.0229 -0.49
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.24
79.0178 C5H3O+ 1 79.0178 -0.65
79.0542 C6H7+ 1 79.0542 -0.08
86.0151 C7H2+ 1 86.0151 -0.6
87.023 C7H3+ 1 87.0229 0.61
88.0308 C7H4+ 1 88.0308 0.1
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.37
94.0414 C6H6O+ 1 94.0413 0.47
95.0491 C6H7O+ 1 95.0491 0.09
102.0464 C8H6+ 1 102.0464 0.08
103.0541 C8H7+ 1 103.0542 -1.03
105.0447 C6H5N2+ 1 105.0447 0.15
113.0386 C9H5+ 1 113.0386 0.03
114.0464 C9H6+ 1 114.0464 0.42
115.0542 C9H7+ 1 115.0542 0.2
118.0414 C8H6O+ 1 118.0413 1.13
126.0465 C10H6+ 1 126.0464 0.46
132.057 C9H8O+ 1 132.057 0.56
139.0543 C11H7+ 1 139.0542 0.24
140.0621 C11H8+ 1 140.0621 0.35
141.0697 C11H9+ 1 141.0699 -0.9
176.0618 C14H8+ 1 176.0621 -1.6
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 12668057 69
51.023 12943464 71
53.0022 3018400 16
53.0386 2750348.5 15
53.9974 744421.8 4
55.0543 230140.7 1
61.0073 3163625.8 17
62.0151 15495555 85
63.0229 59465936 327
65.0386 67743032 373
66.0464 424879.6 2
74.0151 3998447 22
75.0229 5644678 31
76.0307 3950349.5 21
77.0385 5526387.5 30
78.0464 1913987.2 10
79.0178 469861.6 2
79.0542 1234542 6
86.0151 1447776.4 7
87.023 4962825.5 27
88.0308 1116948.4 6
89.0386 95296440 524
90.0465 564977.4 3
91.0543 27101292 149
94.0414 264822.9 1
95.0491 6073014 33
102.0464 5390280.5 29
103.0541 223354.7 1
105.0447 5320951 29
113.0386 3657440.8 20
114.0464 2491409.8 13
115.0542 181370544 999
118.0414 244249.5 1
126.0465 1433344.5 7
132.057 790577.3 4
139.0543 15926981 87
140.0621 246958 1
141.0697 1190125.8 6
176.0618 225392.6 1
//
