ACCESSION: MSBNK-UFZ-WANA052725AF82PH
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00kf-3930000000-a0c3e0bb1bc2473a0a25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.52
58.065 C3H8N+ 1 58.0651 -2.01
70.0651 C4H8N+ 1 70.0651 -0.21
72.0808 C4H10N+ 1 72.0808 0.52
77.0386 C6H5+ 1 77.0386 0.88
79.0543 C6H7+ 1 79.0542 0.8
84.0809 C5H10N+ 1 84.0808 1.39
85.0887 C5H11N+ 1 85.0886 1.29
91.0544 C7H7+ 1 91.0542 1.61
103.0544 C8H7+ 1 103.0542 1.7
105.0701 C8H9+ 1 105.0699 1.66
115.0544 C9H7+ 1 115.0542 1.65
117.07 C9H9+ 1 117.0699 1.43
128.0623 C10H8+ 1 128.0621 1.58
129.0701 C10H9+ 1 129.0699 1.69
131.0857 C10H11+ 1 131.0855 1.08
141.0701 C11H9+ 1 141.0699 1.85
142.0777 C11H10+ 1 142.0777 0.32
153.0701 C12H9+ 1 153.0699 1.53
154.078 C12H10+ 1 154.0777 2.01
155.0858 C12H11+ 1 155.0855 1.69
165.0702 C13H9+ 1 165.0699 2.23
167.0857 C13H11+ 1 167.0855 1.3
178.078 C14H10+ 1 178.0777 1.92
179.0859 C14H11+ 1 179.0855 1.82
189.0703 C15H9+ 1 189.0699 2.41
190.0781 C15H10+ 1 190.0777 2.16
191.0859 C15H11+ 1 191.0855 1.83
192.0938 C15H12+ 1 192.0934 2.39
193.1014 C15H13+ 1 193.1012 1.12
202.0781 C16H10+ 1 202.0777 1.95
203.0859 C16H11+ 1 203.0855 1.65
204.0938 C16H12+ 1 204.0934 2.17
205.1016 C16H13+ 1 205.1012 2.17
215.0859 C17H11+ 1 215.0855 1.92
216.094 C17H12+ 1 216.0934 3.12
217.1016 C17H13+ 1 217.1012 1.78
218.1095 C17H14+ 1 218.109 2.06
231.1174 C18H15+ 1 231.1168 2.55
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
55.054 1844.4 5
58.065 22474.9 62
70.0651 27016.5 74
72.0808 1626.1 4
77.0386 11584 32
79.0543 30283.4 83
84.0809 102399.6 283
85.0887 9325.2 25
91.0544 361292.3 999
103.0544 36648.6 101
105.0701 235457.9 651
115.0544 116142.6 321
117.07 219595.4 607
128.0623 34438.3 95
129.0701 100531.2 277
131.0857 2867.1 7
141.0701 36968.5 102
142.0777 4975.4 13
153.0701 24272.7 67
154.078 12556.8 34
155.0858 42274.2 116
165.0702 25356.1 70
167.0857 2279 6
178.078 154561.4 427
179.0859 63873.3 176
189.0703 23038.7 63
190.0781 56478.9 156
191.0859 210904.6 583
192.0938 38218.6 105
193.1014 12531 34
202.0781 38611.4 106
203.0859 194523.1 537
204.0938 73404.3 202
205.1016 40716.9 112
215.0859 13899.7 38
216.094 12233.3 33
217.1016 102733.5 284
218.1095 50373.4 139
231.1174 2529.3 6
//
