ACCESSION: MSBNK-UoB-XB000300
RECORD_TITLE: Amitriptyline; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+
DATE: 2022.11.08
AUTHORS: Tara J. Bowen, University of Birmingham, UK
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Reference standard
COMMENT: INTERNAL_ID 4237
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$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug
CH$FORMULA: C20H23N
CH$EXACT_MASS: 277.1830
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
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$LINK: CHEMSPIDER
2075
AC$INSTRUMENT: Vanquish Horizon UHPLC Thermo Scientific; Orbitrap ID-X Tribrid MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20,40,130% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 2.1 min, 85:15 at 4.1 min, 50/50 at 7.1 min, 5/95 at 10.1 min, 5/95 at 11 min, 99/1 at 11.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.018 min
MS$FOCUSED_ION: BASE_PEAK 278.1902
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0
PK$SPLASH: splash10-05mo-5920000000-fc785a22d1cf91a40fcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.84
58.0651 C3H8N+ 1 58.0651 -0.15
63.0229 C5H3+ 1 63.0229 0.07
65.0386 C5H5+ 1 65.0386 -0.01
77.0386 C6H5+ 1 77.0386 0.04
79.0543 C6H7+ 1 79.0542 0.61
84.0808 C5H10N+ 1 84.0808 0.37
89.0386 C7H5+ 1 89.0386 0.04
91.0542 C7H7+ 1 91.0542 0.14
102.0465 C8H6+ 1 102.0464 0.77
103.0543 C8H7+ 1 103.0542 0.59
105.0699 C8H9+ 1 105.0699 -0.23
115.0542 C9H7+ 1 115.0542 0.12
117.0699 C9H9+ 1 117.0699 0.29
126.0463 C10H6+ 1 126.0464 -0.74
127.0541 C10H7+ 1 127.0542 -0.84
128.062 C10H8+ 1 128.0621 -0.23
129.0699 C10H9+ 1 129.0699 -0.15
139.0543 C11H7+ 1 139.0542 0.21
141.0699 C11H9+ 1 141.0699 0.02
152.0621 C12H8+ 1 152.0621 0.31
155.0855 C12H11+ 1 155.0855 -0.09
163.0541 C13H7+ 1 163.0542 -0.47
164.062 C13H8+ 1 164.0621 -0.45
165.0699 C13H9+ 1 165.0699 0.12
176.062 C14H8+ 1 176.0621 -0.07
177.0699 C14H9+ 1 177.0699 -0.06
178.0777 C14H10+ 1 178.0777 0.21
179.0855 C14H11+ 1 179.0855 -0.03
189.0699 C15H9+ 1 189.0699 0.14
191.0855 C15H11+ 1 191.0855 0
193.1012 C15H13+ 1 193.1012 -0.06
205.1011 C16H13+ 1 205.1012 -0.31
215.0856 C17H11+ 1 215.0855 0.39
218.1091 C17H14+ 1 218.109 0.28
233.1326 C18H17+ 1 233.1325 0.41
278.1904 C20H24N+ 1 278.1903 0.41
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.023 7026910.5 82
58.0651 8414199.8 98
63.0229 883812.5 10
65.0386 18640597 218
77.0386 6761170 79
79.0543 1108573.4 13
84.0808 16886576 198
89.0386 4138895.5 48
91.0542 85159596 999
102.0465 913219.8 10
103.0543 1017052.3 11
105.0699 56016710 657
115.0542 22610615 265
117.0699 49714764 583
126.0463 1406603.1 16
127.0541 1799589.2 21
128.062 11503431 134
129.0699 6861730 80
139.0543 2455862.2 28
141.0699 2238720.5 26
152.0621 7974996.5 93
155.0855 12298629 144
163.0541 1254159.8 14
164.062 1264612.6 14
165.0699 5927504.5 69
176.062 5283111 61
177.0699 1406120.6 16
178.0777 7437856.5 87
179.0855 6618696.5 77
189.0699 11210381 131
191.0855 16165877 189
193.1012 2781128.6 32
205.1011 7755340.5 90
215.0856 3976115.5 46
218.1091 6408003 75
233.1326 18245199 214
278.1904 39632388 464
//
