ACCESSION: MSBNK-Athens_Univ-AU150405
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 278.1905
MS$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: splash10-0ufu-0960000000-bf2c9cb7e519daeb6d2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.14
116.0574 C8[13]CH7+ 1 116.0581 -5.97
117.0692 C9H9+ 1 117.0699 -5.78
118.0726 C8[13]CH9+ 1 118.0738 -10
126.0453 C10H6+ 1 126.0464 -8.5
127.0531 C10H7+ 1 127.0542 -9.05
128.061 C10H8+ 1 128.0621 -7.93
129.0687 C10H9+ 1 129.0699 -9.04
130.0723 C9[13]CH9+ 1 130.0738 -11.19
141.0688 C11H9+ 1 141.0699 -7.52
142.0734 C10[13]CH9+ 1 142.0738 -2.34
152.0609 C12H8+ 1 152.0621 -7.36
153.0687 C12H9+ 1 153.0699 -7.54
154.0756 C12H10+ 1 154.0777 -13.41
155.084 C12H11+ 1 155.0855 -9.63
156.0883 C11[13]CH11+ 1 156.0894 -6.99
165.0686 C13H9+ 1 165.0699 -7.75
166.0729 C12[13]CH9+ 1 166.0738 -5.32
167.0835 C13H11+ 1 167.0855 -12.15
176.0613 C14H8+ 1 176.0621 -4.27
177.068 C14H9+ 1 177.0699 -10.68
178.0769 C14H10+ 1 178.0777 -4.6
179.083 C14H11+ 1 179.0855 -14
180.0873 C13[13]CH11+ 1 180.0894 -11.93
189.069 C15H9+ 1 189.0699 -4.85
190.0764 C15H10+ 1 190.0777 -6.89
191.0845 C15H11+ 1 191.0855 -5.42
192.09 C14[13]CH11+ 1 192.0894 3.21
193.0972 C15H13+ 1 193.1012 -20.37
201.0692 C16H9+ 1 201.0699 -3.19
202.0769 C16H10+ 1 202.0777 -4.04
203.0845 C16H11+ 1 203.0855 -5.08
204.0911 C16H12+ 1 204.0934 -11.06
205.0988 C16H13+ 1 205.1012 -11.65
206.1032 C15[13]CH13+ 1 206.1051 -8.89
215.0848 C17H11+ 1 215.0855 -3.32
216.0911 C17H12+ 1 216.0934 -10.53
217.1005 C17H13+ 1 217.1012 -3.33
218.1067 C17H14+ 1 218.109 -10.52
219.1106 C16[13]CH14+ 1 219.1129 -10.33
231.1162 C18H15+ 1 231.1168 -2.68
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
115.0536 74732 182
116.0574 10336 25
117.0692 36412 88
118.0726 3876 9
126.0453 4124 10
127.0531 15548 37
128.061 76700 186
129.0687 51372 125
130.0723 4752 11
141.0688 37408 91
142.0734 6708 16
152.0609 20400 49
153.0687 36696 89
154.0756 17944 43
155.084 28644 69
156.0883 3232 7
165.0686 63864 155
166.0729 10904 26
167.0835 2852 6
176.0613 7548 18
177.068 9260 22
178.0769 292888 713
179.083 80680 196
180.0873 10776 26
189.069 97380 237
190.0764 117516 286
191.0845 314148 765
192.09 73200 178
193.0972 14300 34
201.0692 2072 5
202.0769 159820 389
203.0845 410112 999
204.0911 139512 339
205.0988 45596 111
206.1032 7540 18
215.0848 47156 114
216.0911 29040 70
217.1005 163420 398
218.1067 74576 181
219.1106 10452 25
231.1162 2996 7
//