MassBank Record: AU150403

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Amitriptyline; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU150403
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1504

CH$NAME: Amitriptyline CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H23N CH$EXACT_MASS: 277.1830497 CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: CHEBI 2666 CH$LINK: KEGG D07448 CH$LINK: PUBCHEM CID:2160 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2075 CH$LINK: COMPTOX DTXSID7022594
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.023 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 278.1901 MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-05nf-0980000000-f6138c4ba6cbf6ba8017 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0536 C9H7+ 1 115.0542 -5.52 116.0577 C8[13]CH7+ 1 116.0581 -3.29 117.0693 C9H9+ 1 117.0699 -4.97 118.0724 C8[13]CH9+ 1 118.0738 -11.91 128.0608 C10H8+ 1 128.0621 -9.46 129.0689 C10H9+ 1 129.0699 -7.78 130.0723 C9[13]CH9+ 1 130.0738 -11.44 141.0688 C11H9+ 1 141.0699 -7.77 142.0742 C10[13]CH9+ 1 142.0738 2.71 153.0686 C12H9+ 1 153.0699 -8.01 154.0756 C12H10+ 1 154.0777 -13.85 155.0843 C12H11+ 1 155.0855 -7.6 156.0875 C11[13]CH11+ 1 156.0894 -12.11 165.0688 C13H9+ 1 165.0699 -6.63 167.084 C13H11+ 1 167.0855 -8.9 178.0766 C14H10+ 1 178.0777 -6.19 179.084 C14H11+ 1 179.0855 -8.52 180.0874 C13[13]CH11+ 1 180.0894 -11.46 189.0689 C15H9+ 1 189.0699 -5.41 190.0765 C15H10+ 1 190.0777 -6.23 191.0846 C15H11+ 1 191.0855 -5.08 192.0899 C14[13]CH11+ 1 192.0894 2.2 193.0997 C15H13+ 1 193.1012 -7.81 194.1029 C14[13]CH13+ 1 194.1051 -11.43 202.0768 C16H10+ 1 202.0777 -4.7 203.0844 C16H11+ 1 203.0855 -5.61 204.092 C16H12+ 1 204.0934 -6.61 205.1 C16H13+ 1 205.1012 -5.61 206.1034 C15[13]CH13+ 1 206.1051 -8.12 207.1155 C16H15+ 1 207.1168 -6.46 208.1181 C15[13]CH15+ 1 208.1207 -12.43 215.084 C17H11+ 1 215.0855 -6.88 216.0919 C17H12+ 1 216.0934 -6.61 217.1 C17H13+ 1 217.1012 -5.44 218.1082 C17H14+ 1 218.109 -3.52 219.1114 C16[13]CH14+ 1 219.1129 -6.67 220.1142 C15[13]C2H14+ 1 220.1163 -9.16 231.1159 C18H15+ 1 231.1168 -4 232.1209 C17[13]CH15+ 1 232.1207 0.67 233.1318 C18H17+ 1 233.1325 -2.9 234.1351 C17[13]CH17+ 1 234.1364 -5.56 235.1383 C16[13]C2H17+ 1 235.1397 -6.19 278.1894 C20H24N+ 1 278.1903 -3.22 279.1934 C19[13]CH24N+ 1 279.1942 -2.82 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 115.0536 53432 121 116.0577 5316 12 117.0693 149536 339 118.0724 13788 31 128.0608 13936 31 129.0689 68580 155 130.0723 8008 18 141.0688 32224 73 142.0742 5676 12 153.0686 13420 30 154.0756 6656 15 155.0843 158392 359 156.0875 18972 43 165.0688 7592 17 167.084 4180 9 178.0766 117196 266 179.084 143984 326 180.0874 19772 44 189.0689 5728 13 190.0765 14724 33 191.0846 439896 999 192.0899 92548 210 193.0997 59752 135 194.1029 9160 20 202.0768 7724 17 203.0844 86596 196 204.092 116172 263 205.1 246112 558 206.1034 37116 84 207.1155 17196 39 208.1181 3480 7 215.084 3392 7 216.0919 8204 18 217.1 26776 60 218.1082 334284 759 219.1114 48864 110 220.1142 4016 9 231.1159 19584 44 232.1209 5156 11 233.1318 336212 763 234.1351 56936 129 235.1383 5032 11 278.1894 64280 145 279.1934 13284 30 //