MassBank Record: AU150404

Home Search Record Index Data Privacy Imprint


Amitriptyline; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU150404
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 8.024 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$FOCUSED_ION: BASE_PEAK 278.1906 MS$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: splash10-0ftf-0960000000-06934ab9f2dcd8285d70 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0538 C9H7+ 1 115.0542 -3.34 116.0584 C8[13]CH7+ 1 116.0581 2.74 117.0695 C9H9+ 1 117.0699 -3.51 118.0729 C8[13]CH9+ 1 118.0738 -7.61 127.0533 C10H7+ 1 127.0542 -7 128.0612 C10H8+ 1 128.0621 -6.87 129.0689 C10H9+ 1 129.0699 -7.23 130.0726 C9[13]CH9+ 1 130.0738 -9.18 131.0847 C10H11+ 1 131.0855 -6.03 141.0689 C11H9+ 1 141.0699 -6.77 142.0747 C11H10+ 1 142.0777 -21.28 152.061 C12H8+ 1 152.0621 -6.91 153.0688 C12H9+ 1 153.0699 -6.84 154.076 C12H10+ 1 154.0777 -10.98 155.0845 C12H11+ 1 155.0855 -6.63 156.0877 C11[13]CH11+ 1 156.0894 -10.84 165.069 C13H9+ 1 165.0699 -5.26 166.0734 C12[13]CH9+ 1 166.0738 -2.56 167.0846 C13H11+ 1 167.0855 -5.81 177.0688 C14H9+ 1 177.0699 -5.92 178.077 C14H10+ 1 178.0777 -3.72 179.0841 C14H11+ 1 179.0855 -8.16 180.0879 C13[13]CH11+ 1 180.0894 -8.51 189.0692 C15H9+ 1 189.0699 -3.55 190.0766 C15H10+ 1 190.0777 -5.94 191.0849 C15H11+ 1 191.0855 -3.5 192.0906 C14[13]CH11+ 1 192.0894 5.91 193.0991 C15H13+ 1 193.1012 -10.87 194.1033 C14[13]CH13+ 1 194.1051 -9.29 202.0768 C16H10+ 1 202.0777 -4.32 203.0849 C16H11+ 1 203.0855 -2.94 204.0921 C16H12+ 1 204.0934 -6.34 205.1 C16H13+ 1 205.1012 -5.8 206.1037 C15[13]CH13+ 1 206.1051 -6.77 207.1162 C16H15+ 1 207.1168 -2.93 215.0845 C17H11+ 1 215.0855 -4.97 216.0921 C17H12+ 1 216.0934 -5.83 217.1005 C17H13+ 1 217.1012 -3.1 218.1083 C17H14+ 1 218.109 -3.2 219.1115 C16[13]CH14+ 1 219.1129 -6.32 220.115 C15[13]C2H14+ 1 220.1163 -5.6 231.1164 C18H15+ 1 231.1168 -2.02 232.1223 C18H16+ 1 232.1247 -10.02 233.1317 C18H17+ 1 233.1325 -3.54 234.1357 C17[13]CH17+ 1 234.1364 -2.77 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 115.0538 69344 165 116.0584 7884 18 117.0695 74988 178 118.0729 8760 20 127.0533 6244 14 128.0612 46412 110 129.0689 76764 183 130.0726 7528 17 131.0847 2224 5 141.0689 39376 93 142.0747 8972 21 152.061 6480 15 153.0688 34260 81 154.076 16272 38 155.0845 89628 213 156.0877 12192 29 165.069 26028 62 166.0734 4472 10 167.0846 3644 8 177.0688 3096 7 178.077 191416 456 179.0841 142456 339 180.0879 18240 43 189.0692 27236 64 190.0766 63196 150 191.0849 418924 999 192.0906 109388 260 193.0991 37544 89 194.1033 5224 12 202.0768 41732 99 203.0849 288436 687 204.0921 173952 414 205.1 145856 347 206.1037 23188 55 207.1162 2624 6 215.0845 18172 43 216.0921 17772 42 217.1005 120832 288 218.1083 221632 528 219.1115 32268 76 220.115 2984 7 231.1164 9364 22 232.1223 4176 9 233.1317 20464 48 234.1357 4484 10 //