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MassBank Record: MSBNK-Athens_Univ-AU150402

Amitriptyline; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-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
//

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