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MassBank Record: MSBNK-Athens_Univ-AU150404

Amitriptyline; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU150404
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.024 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$FOCUSED_ION: BASE_PEAK 278.1906
MS$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$SPLASH: splash10-0ftf-0960000000-06934ab9f2dcd8285d70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.34
  116.0584 C8[13]CH7+ 1 116.0581 2.74
  117.0695 C9H9+ 1 117.0699 -3.51
  118.0729 C8[13]CH9+ 1 118.0738 -7.61
  127.0533 C10H7+ 1 127.0542 -7
  128.0612 C10H8+ 1 128.0621 -6.87
  129.0689 C10H9+ 1 129.0699 -7.23
  130.0726 C9[13]CH9+ 1 130.0738 -9.18
  131.0847 C10H11+ 1 131.0855 -6.03
  141.0689 C11H9+ 1 141.0699 -6.77
  142.0747 C11H10+ 1 142.0777 -21.28
  152.061 C12H8+ 1 152.0621 -6.91
  153.0688 C12H9+ 1 153.0699 -6.84
  154.076 C12H10+ 1 154.0777 -10.98
  155.0845 C12H11+ 1 155.0855 -6.63
  156.0877 C11[13]CH11+ 1 156.0894 -10.84
  165.069 C13H9+ 1 165.0699 -5.26
  166.0734 C12[13]CH9+ 1 166.0738 -2.56
  167.0846 C13H11+ 1 167.0855 -5.81
  177.0688 C14H9+ 1 177.0699 -5.92
  178.077 C14H10+ 1 178.0777 -3.72
  179.0841 C14H11+ 1 179.0855 -8.16
  180.0879 C13[13]CH11+ 1 180.0894 -8.51
  189.0692 C15H9+ 1 189.0699 -3.55
  190.0766 C15H10+ 1 190.0777 -5.94
  191.0849 C15H11+ 1 191.0855 -3.5
  192.0906 C14[13]CH11+ 1 192.0894 5.91
  193.0991 C15H13+ 1 193.1012 -10.87
  194.1033 C14[13]CH13+ 1 194.1051 -9.29
  202.0768 C16H10+ 1 202.0777 -4.32
  203.0849 C16H11+ 1 203.0855 -2.94
  204.0921 C16H12+ 1 204.0934 -6.34
  205.1 C16H13+ 1 205.1012 -5.8
  206.1037 C15[13]CH13+ 1 206.1051 -6.77
  207.1162 C16H15+ 1 207.1168 -2.93
  215.0845 C17H11+ 1 215.0855 -4.97
  216.0921 C17H12+ 1 216.0934 -5.83
  217.1005 C17H13+ 1 217.1012 -3.1
  218.1083 C17H14+ 1 218.109 -3.2
  219.1115 C16[13]CH14+ 1 219.1129 -6.32
  220.115 C15[13]C2H14+ 1 220.1163 -5.6
  231.1164 C18H15+ 1 231.1168 -2.02
  232.1223 C18H16+ 1 232.1247 -10.02
  233.1317 C18H17+ 1 233.1325 -3.54
  234.1357 C17[13]CH17+ 1 234.1364 -2.77
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  115.0538 69344 165
  116.0584 7884 18
  117.0695 74988 178
  118.0729 8760 20
  127.0533 6244 14
  128.0612 46412 110
  129.0689 76764 183
  130.0726 7528 17
  131.0847 2224 5
  141.0689 39376 93
  142.0747 8972 21
  152.061 6480 15
  153.0688 34260 81
  154.076 16272 38
  155.0845 89628 213
  156.0877 12192 29
  165.069 26028 62
  166.0734 4472 10
  167.0846 3644 8
  177.0688 3096 7
  178.077 191416 456
  179.0841 142456 339
  180.0879 18240 43
  189.0692 27236 64
  190.0766 63196 150
  191.0849 418924 999
  192.0906 109388 260
  193.0991 37544 89
  194.1033 5224 12
  202.0768 41732 99
  203.0849 288436 687
  204.0921 173952 414
  205.1 145856 347
  206.1037 23188 55
  207.1162 2624 6
  215.0845 18172 43
  216.0921 17772 42
  217.1005 120832 288
  218.1083 221632 528
  219.1115 32268 76
  220.115 2984 7
  231.1164 9364 22
  232.1223 4176 9
  233.1317 20464 48
  234.1357 4484 10
//

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