ACCESSION: MSBNK-UFZ-WANA0527237762PH
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 277.183049736
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.815 min
MS$FOCUSED_ION: BASE_PEAK 278.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17605484
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-05mo-3930000000-3d0aff7bae555c454f6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.67
58.065 C3H8N+ 1 58.0651 -2.08
70.0651 C4H8N+ 1 70.0651 -0.43
72.0808 C4H10N+ 1 72.0808 -0.33
77.0386 C6H5+ 1 77.0386 0.28
79.0543 C6H7+ 1 79.0542 0.8
84.0809 C5H10N+ 1 84.0808 1.48
85.0887 C5H11N+ 1 85.0886 1.02
91.0544 C7H7+ 1 91.0542 1.61
103.0544 C8H7+ 1 103.0542 1.55
105.07 C8H9+ 1 105.0699 1.59
115.0544 C9H7+ 1 115.0542 1.39
117.07 C9H9+ 1 117.0699 1.3
128.0623 C10H8+ 1 128.0621 1.82
129.0701 C10H9+ 1 129.0699 1.57
141.0701 C11H9+ 1 141.0699 1.74
142.0779 C11H10+ 1 142.0777 1.18
153.0701 C12H9+ 1 153.0699 1.63
154.078 C12H10+ 1 154.0777 2.21
155.0858 C12H11+ 1 155.0855 1.79
165.0702 C13H9+ 1 165.0699 2.13
178.078 C14H10+ 1 178.0777 1.66
179.0858 C14H11+ 1 179.0855 1.74
189.0705 C15H9+ 1 189.0699 3.54
190.0781 C15H10+ 1 190.0777 2
191.0859 C15H11+ 1 191.0855 1.75
192.0937 C15H12+ 1 192.0934 1.67
193.1015 C15H13+ 1 193.1012 1.51
202.0781 C16H10+ 1 202.0777 2.1
203.0858 C16H11+ 1 203.0855 1.57
204.0937 C16H12+ 1 204.0934 1.65
205.1015 C16H13+ 1 205.1012 1.43
215.0857 C17H11+ 1 215.0855 0.93
216.0936 C17H12+ 1 216.0934 1.35
217.1015 C17H13+ 1 217.1012 1.71
218.1093 C17H14+ 1 218.109 1.43
231.1176 C18H15+ 1 231.1168 3.54
233.1328 C18H17+ 1 233.1325 1.3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0541 4320.4 7
58.065 35584.2 61
70.0651 29732.5 51
72.0808 4006.7 6
77.0386 5448.7 9
79.0543 29370.1 50
84.0809 164374.1 283
85.0887 19725.5 34
91.0544 579547 999
103.0544 39231.9 67
105.07 470826.7 811
115.0544 110025.6 189
117.07 403454.1 695
128.0623 21212.4 36
129.0701 152627.7 263
141.0701 50807.4 87
142.0779 9717.8 16
153.0701 32193.1 55
154.078 18741.6 32
155.0858 108910.8 187
165.0702 22122.7 38
178.078 169966.3 292
179.0858 122650.9 211
189.0705 9701.1 16
190.0781 52537.1 90
191.0859 343738.5 592
192.0937 71463.4 123
193.1015 42638.8 73
202.0781 20421.6 35
203.0858 237940.6 410
204.0937 125955.1 217
205.1015 120548 207
215.0857 10217.3 17
216.0936 16556.9 28
217.1015 114768 197
218.1093 155889.5 268
231.1176 5784.6 9
233.1328 8322.4 14
//
