ACCESSION: MSBNK-Athens_Univ-AU150403
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 278.1901
MS$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$SPLASH: splash10-05nf-0980000000-f6138c4ba6cbf6ba8017
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.52
  116.0577 C8[13]CH7+ 1 116.0581 -3.29
  117.0693 C9H9+ 1 117.0699 -4.97
  118.0724 C8[13]CH9+ 1 118.0738 -11.91
  128.0608 C10H8+ 1 128.0621 -9.46
  129.0689 C10H9+ 1 129.0699 -7.78
  130.0723 C9[13]CH9+ 1 130.0738 -11.44
  141.0688 C11H9+ 1 141.0699 -7.77
  142.0742 C10[13]CH9+ 1 142.0738 2.71
  153.0686 C12H9+ 1 153.0699 -8.01
  154.0756 C12H10+ 1 154.0777 -13.85
  155.0843 C12H11+ 1 155.0855 -7.6
  156.0875 C11[13]CH11+ 1 156.0894 -12.11
  165.0688 C13H9+ 1 165.0699 -6.63
  167.084 C13H11+ 1 167.0855 -8.9
  178.0766 C14H10+ 1 178.0777 -6.19
  179.084 C14H11+ 1 179.0855 -8.52
  180.0874 C13[13]CH11+ 1 180.0894 -11.46
  189.0689 C15H9+ 1 189.0699 -5.41
  190.0765 C15H10+ 1 190.0777 -6.23
  191.0846 C15H11+ 1 191.0855 -5.08
  192.0899 C14[13]CH11+ 1 192.0894 2.2
  193.0997 C15H13+ 1 193.1012 -7.81
  194.1029 C14[13]CH13+ 1 194.1051 -11.43
  202.0768 C16H10+ 1 202.0777 -4.7
  203.0844 C16H11+ 1 203.0855 -5.61
  204.092 C16H12+ 1 204.0934 -6.61
  205.1 C16H13+ 1 205.1012 -5.61
  206.1034 C15[13]CH13+ 1 206.1051 -8.12
  207.1155 C16H15+ 1 207.1168 -6.46
  208.1181 C15[13]CH15+ 1 208.1207 -12.43
  215.084 C17H11+ 1 215.0855 -6.88
  216.0919 C17H12+ 1 216.0934 -6.61
  217.1 C17H13+ 1 217.1012 -5.44
  218.1082 C17H14+ 1 218.109 -3.52
  219.1114 C16[13]CH14+ 1 219.1129 -6.67
  220.1142 C15[13]C2H14+ 1 220.1163 -9.16
  231.1159 C18H15+ 1 231.1168 -4
  232.1209 C17[13]CH15+ 1 232.1207 0.67
  233.1318 C18H17+ 1 233.1325 -2.9
  234.1351 C17[13]CH17+ 1 234.1364 -5.56
  235.1383 C16[13]C2H17+ 1 235.1397 -6.19
  278.1894 C20H24N+ 1 278.1903 -3.22
  279.1934 C19[13]CH24N+ 1 279.1942 -2.82
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  115.0536 53432 121
  116.0577 5316 12
  117.0693 149536 339
  118.0724 13788 31
  128.0608 13936 31
  129.0689 68580 155
  130.0723 8008 18
  141.0688 32224 73
  142.0742 5676 12
  153.0686 13420 30
  154.0756 6656 15
  155.0843 158392 359
  156.0875 18972 43
  165.0688 7592 17
  167.084 4180 9
  178.0766 117196 266
  179.084 143984 326
  180.0874 19772 44
  189.0689 5728 13
  190.0765 14724 33
  191.0846 439896 999
  192.0899 92548 210
  193.0997 59752 135
  194.1029 9160 20
  202.0768 7724 17
  203.0844 86596 196
  204.092 116172 263
  205.1 246112 558
  206.1034 37116 84
  207.1155 17196 39
  208.1181 3480 7
  215.084 3392 7
  216.0919 8204 18
  217.1 26776 60
  218.1082 334284 759
  219.1114 48864 110
  220.1142 4016 9
  231.1159 19584 44
  232.1209 5156 11
  233.1318 336212 763
  234.1351 56936 129
  235.1383 5032 11
  278.1894 64280 145
  279.1934 13284 30
//