MassBank Record: MSBNK-BAFG-CSL23111016374
ACCESSION: MSBNK-BAFG-CSL23111016374
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Amitriptyline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C20H23N
CH$EXACT_MASS: 277.183
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: INCHIKEY
KRMDCWKBEZIMAB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.708 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0w29-9810000000-41b9b997967023564c8b
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
35.9996 2.4 35
37.0073 11.9 173
38.0152 9.4 137
39.0231 33.5 488
41.0384 1.4 20
42.0336 3.7 53
44.0492 2.1 30
49.0072 12.9 188
50.0152 64.9 946
51.0231 65.8 959
52.0305 3.9 56
59.9993 3.1 45
61.0073 19.9 290
62.0151 38.3 558
63.0231 57.7 841
65.0385 18.5 269
73.0072 6.7 97
74.0151 55.4 807
75.0226 23.1 336
76.0306 21 306
77.0384 25.3 368
78.046 5.9 86
83.9997 1.8 26
85.007 11.8 172
86.0151 28.2 411
87.0226 22.6 329
88.031 2.5 36
89.0384 25.5 371
91.054 3.3 48
97.0066 4 58
98.0151 40.1 584
99.0226 14.6 212
100.0305 6.3 91
101.038 2.9 42
102.0465 18.2 265
109.0069 5.9 86
110.0149 15.2 221
111.0224 10.5 153
113.0384 10.3 150
114.0468 0.8 11
115.0541 15.5 226
121.0073 3.1 45
122.015 19 277
123.0228 6.4 93
124.0305 4.5 65
125.0382 6.3 91
126.0462 22.2 323
127.0532 4.5 65
128.0612 2.3 33
129.0443 0.8 11
133.0061 2.2 32
134.0144 6 87
135.0221 3.3 48
137.0377 9.4 137
138.046 2.7 39
139.0545 11.6 169
146.0138 5.2 75
147.022 1.4 20
148.031 2.4 35
149.0383 17.2 250
150.0464 67.4 982
151.0541 16.3 237
152.0617 7.2 105
161.0389 22.6 329
162.0465 20.6 300
163.0539 43.3 631
164.0617 3.3 48
165.0704 1.9 27
173.0385 5.3 77
174.0466 32.2 469
175.0541 6 87
176.0628 6.9 100
179.059 1.1 16
185.0386 17.1 249
186.0462 24 350
187.0543 68.5 999
188.0617 8.7 126
189.0701 6.3 91
197.0374 4.6 67
198.0464 31.4 457
199.0544 23.6 344
200.062 40.6 592
201.0697 2 29
202.0776 1.1 16
209.0383 2.9 42
210.0465 4.7 68
211.0543 25.4 370
212.0603 5.3 77
213.0697 17.8 259
215.0842 1 14
224.0627 0.9 13
//