MassBank Record: AU150405

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Amitriptyline; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU150405
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 278.1905 MS$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: splash10-0ufu-0960000000-bf2c9cb7e519daeb6d2c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0536 C9H7+ 1 115.0542 -5.14 116.0574 C8[13]CH7+ 1 116.0581 -5.97 117.0692 C9H9+ 1 117.0699 -5.78 118.0726 C8[13]CH9+ 1 118.0738 -10 126.0453 C10H6+ 1 126.0464 -8.5 127.0531 C10H7+ 1 127.0542 -9.05 128.061 C10H8+ 1 128.0621 -7.93 129.0687 C10H9+ 1 129.0699 -9.04 130.0723 C9[13]CH9+ 1 130.0738 -11.19 141.0688 C11H9+ 1 141.0699 -7.52 142.0734 C10[13]CH9+ 1 142.0738 -2.34 152.0609 C12H8+ 1 152.0621 -7.36 153.0687 C12H9+ 1 153.0699 -7.54 154.0756 C12H10+ 1 154.0777 -13.41 155.084 C12H11+ 1 155.0855 -9.63 156.0883 C11[13]CH11+ 1 156.0894 -6.99 165.0686 C13H9+ 1 165.0699 -7.75 166.0729 C12[13]CH9+ 1 166.0738 -5.32 167.0835 C13H11+ 1 167.0855 -12.15 176.0613 C14H8+ 1 176.0621 -4.27 177.068 C14H9+ 1 177.0699 -10.68 178.0769 C14H10+ 1 178.0777 -4.6 179.083 C14H11+ 1 179.0855 -14 180.0873 C13[13]CH11+ 1 180.0894 -11.93 189.069 C15H9+ 1 189.0699 -4.85 190.0764 C15H10+ 1 190.0777 -6.89 191.0845 C15H11+ 1 191.0855 -5.42 192.09 C14[13]CH11+ 1 192.0894 3.21 193.0972 C15H13+ 1 193.1012 -20.37 201.0692 C16H9+ 1 201.0699 -3.19 202.0769 C16H10+ 1 202.0777 -4.04 203.0845 C16H11+ 1 203.0855 -5.08 204.0911 C16H12+ 1 204.0934 -11.06 205.0988 C16H13+ 1 205.1012 -11.65 206.1032 C15[13]CH13+ 1 206.1051 -8.89 215.0848 C17H11+ 1 215.0855 -3.32 216.0911 C17H12+ 1 216.0934 -10.53 217.1005 C17H13+ 1 217.1012 -3.33 218.1067 C17H14+ 1 218.109 -10.52 219.1106 C16[13]CH14+ 1 219.1129 -10.33 231.1162 C18H15+ 1 231.1168 -2.68 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 115.0536 74732 182 116.0574 10336 25 117.0692 36412 88 118.0726 3876 9 126.0453 4124 10 127.0531 15548 37 128.061 76700 186 129.0687 51372 125 130.0723 4752 11 141.0688 37408 91 142.0734 6708 16 152.0609 20400 49 153.0687 36696 89 154.0756 17944 43 155.084 28644 69 156.0883 3232 7 165.0686 63864 155 166.0729 10904 26 167.0835 2852 6 176.0613 7548 18 177.068 9260 22 178.0769 292888 713 179.083 80680 196 180.0873 10776 26 189.069 97380 237 190.0764 117516 286 191.0845 314148 765 192.09 73200 178 193.0972 14300 34 201.0692 2072 5 202.0769 159820 389 203.0845 410112 999 204.0911 139512 339 205.0988 45596 111 206.1032 7540 18 215.0848 47156 114 216.0911 29040 70 217.1005 163420 398 218.1067 74576 181 219.1106 10452 25 231.1162 2996 7 //