MassBank Record: AU150402

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Amitriptyline; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU150402
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 8.048 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: splash10-0059-0190000000-d0c5cf613fa1790b5bb2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0536 C9H7+ 1 115.0542 -5.3 117.0693 C9H9+ 1 117.0699 -4.65 118.0725 C8[13]CH9+ 1 118.0738 -10.91 129.0689 C10H9+ 1 129.0699 -7.8 141.0687 C11H9+ 1 141.0699 -8 155.0844 C12H11+ 1 155.0855 -7.23 156.0874 C11[13]CH11+ 1 156.0894 -12.95 178.0763 C14H10+ 1 178.0777 -7.89 179.084 C14H11+ 1 179.0855 -8.29 191.0847 C15H11+ 1 191.0855 -4.23 192.0888 C14[13]CH11+ 1 192.0894 -3.32 193.0997 C15H13+ 1 193.1012 -7.42 203.0845 C16H11+ 1 203.0855 -5.27 204.0925 C16H12+ 1 204.0934 -4.37 205.1002 C16H13+ 1 205.1012 -4.83 206.1035 C15[13]CH13+ 1 206.1051 -7.79 207.1153 C16H15+ 1 207.1168 -7.38 218.1082 C17H14+ 1 218.109 -3.66 219.1113 C16[13]CH14+ 1 219.1129 -7.16 231.1159 C18H15+ 1 231.1168 -3.93 233.1318 C18H17+ 1 233.1325 -2.69 234.1353 C17[13]CH17+ 1 234.1364 -4.74 235.1386 C16[13]C2H17+ 1 235.1397 -4.8 278.1902 C20H24N+ 1 278.1903 -0.4 279.1933 C19[13]CH24N+ 1 279.1942 -3.21 280.1964 C18[13]C2H24N+ 1 280.1976 -4.23 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 115.0536 21752 13 117.0693 123088 76 118.0725 14108 8 129.0689 27208 16 141.0687 13708 8 155.0844 96780 59 156.0874 12004 7 178.0763 34432 21 179.084 53384 33 191.0847 203792 126 192.0888 34936 21 193.0997 21512 13 203.0845 8308 5 204.0925 22712 14 205.1002 77428 47 206.1035 12776 7 207.1153 20672 12 218.1082 84964 52 219.1113 13900 8 231.1159 8804 5 233.1318 1157384 715 234.1353 180940 111 235.1386 12776 7 278.1902 1615660 999 279.1933 331132 204 280.1964 24616 15 //