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
//