ACCESSION: MSBNK-UFZ-WANA0527213166PH
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-05mo-3930000000-a191f2a44f9558d3e9cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.17
58.065 C3H8N+ 1 58.0651 -2.8
70.065 C4H8N+ 1 70.0651 -1.08
72.0809 C4H10N+ 1 72.0808 1.47
77.0386 C6H5+ 1 77.0386 0.68
79.0542 C6H7+ 1 79.0542 0.22
84.0808 C5H10N+ 1 84.0808 0.85
85.0887 C5H11N+ 1 85.0886 0.93
91.0543 C7H7+ 1 91.0542 1.02
103.0543 C8H7+ 1 103.0542 1.18
105.07 C8H9+ 1 105.0699 1.01
115.0543 C9H7+ 1 115.0542 1.06
117.07 C9H9+ 1 117.0699 0.85
128.062 C10H8+ 1 128.0621 -0.44
129.07 C10H9+ 1 129.0699 1.1
131.0855 C10H11+ 1 131.0855 -0.08
141.0701 C11H9+ 1 141.0699 1.3
142.0777 C11H10+ 1 142.0777 -0.22
153.07 C12H9+ 1 153.0699 1.04
154.0782 C12H10+ 1 154.0777 3
155.0857 C12H11+ 1 155.0855 1.1
165.0701 C13H9+ 1 165.0699 1.58
167.0854 C13H11+ 1 167.0855 -0.62
178.0779 C14H10+ 1 178.0777 1.32
179.0858 C14H11+ 1 179.0855 1.48
189.0693 C15H9+ 1 189.0699 -2.84
190.078 C15H10+ 1 190.0777 1.6
191.0858 C15H11+ 1 191.0855 1.2
192.0936 C15H12+ 1 192.0934 1.43
193.1014 C15H13+ 1 193.1012 1.12
202.0782 C16H10+ 1 202.0777 2.63
203.0858 C16H11+ 1 203.0855 1.2
204.0936 C16H12+ 1 204.0934 1.13
205.1014 C16H13+ 1 205.1012 1.28
207.1169 C16H15+ 1 207.1168 0.25
215.0854 C17H11+ 1 215.0855 -0.49
216.0935 C17H12+ 1 216.0934 0.86
217.1014 C17H13+ 1 217.1012 1.15
218.1092 C17H14+ 1 218.109 0.94
231.1171 C18H15+ 1 231.1168 1.29
233.1327 C18H17+ 1 233.1325 1.03
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
55.054 6625.3 7
58.065 48774.7 58
70.065 33996.4 40
72.0809 4545.5 5
77.0386 5127.8 6
79.0542 15741.3 18
84.0808 272737.6 326
85.0887 48861.2 58
91.0543 835099.6 999
103.0543 35310.1 42
105.07 757313.1 905
115.0543 89414.2 106
117.07 654767.4 783
128.062 11119.3 13
129.07 216425.9 258
131.0855 5601.9 6
141.0701 60554.1 72
142.0777 13429.5 16
153.07 27429 32
154.0782 13156.5 15
155.0857 229970.6 275
165.0701 13437 16
167.0854 5315.7 6
178.0779 173598.5 207
179.0858 197753.8 236
189.0693 5143 6
190.078 37541.6 44
191.0858 504273.8 603
192.0936 86047.5 102
193.1014 87801 105
202.0782 9920.2 11
203.0858 225138.3 269
204.0936 172344.6 206
205.1014 270326.3 323
207.1169 11637.9 13
215.0854 4010.2 4
216.0935 16258.6 19
217.1014 77907.2 93
218.1092 343195.2 410
231.1171 17928.5 21
233.1327 71658.1 85
//
