MassBank Record: AU150406



 Amitriptyline; LC-ESI-QTOF; MS2; CE: RAMP 20.8-31.2 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU150406
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: RAMP 20.8-31.2 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1504

CH$NAME: Amitriptyline CH$NAME: 3-(5,6-dihydrodibenzo[2,1-b:2`,1`-f][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H23N CH$EXACT_MASS: 277.1830497 CH$SMILES: CN(C)CCC=C1c2ccccc2CCc3c1cccc3 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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 20.8-31.2 eV AC$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 8.446 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$FOCUSED_ION: BASE_PEAK 278.1912 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-05po-5890000000-4cce07a2d07337e4ce90 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0643 C3H8N+ 1 58.0651 -13.99 70.064 C4H8N+ 1 70.0651 -16.5 72.0798 C4H10N+ 1 72.0808 -13.56 79.0538 C6H7+ 1 79.0542 -5.78 84.0801 C5H10N+ 1 84.0808 -8.07 85.0869 C5H11N+ 1 85.0886 -19.49 91.0538 C7H7+ 1 91.0542 -4.21 92.0572 C6[13]CH7+ 1 92.0581 -10.09 103.0545 C8H7+ 1 103.0542 2.72 105.0706 C8H9+ 1 105.0699 6.85 106.0738 C7[13]CH9+ 1 106.0738 0.15 115.054 C9H7+ 1 115.0542 -1.56 116.0575 C8[13]CH7+ 1 116.0581 -5.86 117.0702 C9H9+ 1 117.0699 2.92 118.0732 C8[13]CH9+ 1 118.0738 -4.85 128.0615 C10H8+ 1 128.0621 -4.27 129.0697 C10H9+ 1 129.0699 -1.1 130.0724 C9[13]CH9+ 1 130.0738 -10.3 141.0696 C11H9+ 1 141.0699 -1.67 153.069 C12H9+ 1 153.0699 -5.41 155.0853 C12H11+ 1 155.0855 -1.21 156.0884 C11[13]CH11+ 1 156.0894 -6.47 178.0775 C14H10+ 1 178.0777 -1.22 179.0851 C14H11+ 1 179.0855 -2.48 180.0885 C13[13]CH11+ 1 180.0894 -5.44 190.0777 C15H10+ 1 190.0777 0.15 191.0855 C15H11+ 1 191.0855 0.08 192.0905 C14[13]CH11+ 1 192.0894 5.42 193.1007 C15H13+ 1 193.1012 -2.64 194.104 C14[13]CH13+ 1 194.1051 -5.39 203.0855 C16H11+ 1 203.0855 0.06 204.0936 C16H12+ 1 204.0934 0.98 205.1012 C16H13+ 1 205.1012 0.25 206.1046 C15[13]CH13+ 1 206.1051 -2.29 207.1165 C16H15+ 1 207.1168 -1.36 216.0931 C17H12+ 1 216.0934 -1.2 217.1014 C17H13+ 1 217.1012 0.81 218.1094 C17H14+ 1 218.109 1.98 219.1128 C16[13]CH14+ 1 219.1129 -0.48 231.1174 C18H15+ 1 231.1168 2.39 233.1328 C18H17+ 1 233.1325 1.36 234.1363 C18H18+ 1 234.1403 -16.93 235.1392 C17[13]CH18+ 1 235.1442 -21.4 278.1909 C20H24N+ 1 278.1903 2.08 279.1944 C19[13]CH24N+ 1 279.1942 0.53 280.1968 C18[13]C2H24N+ 1 280.1976 -2.87 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 58.0643 46536 75 70.064 7664 12 72.0798 4536 7 79.0538 7192 11 84.0801 149040 241 85.0869 12404 20 91.0538 617572 999 92.0572 36040 58 103.0545 7516 12 105.0706 367476 594 106.0738 25192 40 115.054 26480 42 116.0575 3848 6 117.0702 273144 441 118.0732 21116 34 128.0615 6420 10 129.0697 45760 74 130.0724 3908 6 141.0696 14588 23 153.069 5336 8 155.0853 82548 133 156.0884 10204 16 178.0775 51900 83 179.0851 64224 103 180.0885 7100 11 190.0777 5704 9 191.0855 202144 326 192.0905 45328 73 193.1007 27736 44 194.104 3500 5 203.0855 37560 60 204.0936 51816 83 205.1012 108924 176 206.1046 16292 26 207.1165 12956 20 216.0931 3984 6 217.1014 9196 14 218.1094 145932 236 219.1128 22376 36 231.1174 8400 13 233.1328 390492 631 234.1363 72712 117 235.1392 5428 8 278.1909 447812 724 279.1944 85504 138 280.1968 6636 10 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)