MassBank Record: MSBNK-BAFG-CSL23111016371
ACCESSION: MSBNK-BAFG-CSL23111016371
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0udi-6910000000-ab7ec1a1ea6a79b234d9
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
35.9997 2 20
37.0073 9.9 101
38.0152 7.2 73
39.0232 33.6 344
41.0384 1.6 16
42.0339 5.4 55
44.0495 1.7 17
49.0071 11.7 120
50.0151 56.8 583
51.0232 70.8 726
52.0305 4.1 42
59.9991 2.6 26
61.0072 17.6 180
62.0151 30.8 316
63.023 57.4 589
65.0386 26.2 269
73.007 4.2 43
74.0152 42 431
75.0228 21.3 218
76.0307 20.4 209
77.0388 33.5 343
78.0462 9 92
83.9992 1.2 12
85.0074 8.8 90
86.0148 20.2 207
87.0226 21.6 221
88.0304 2.3 23
89.0384 32 328
91.0539 4.9 50
97.0068 2.9 29
98.015 30.7 315
99.023 11.6 119
100.0305 5.5 56
101.0379 3.1 31
102.0463 21.8 223
109.0071 4.1 42
110.0148 11.3 116
111.0227 8.9 91
113.0388 11.7 120
114.0461 1.5 15
115.0539 25.7 263
121.0068 1.5 15
122.0149 11.8 121
123.0227 6.3 64
124.0304 3.8 39
125.0384 7.8 80
126.0463 26.1 267
127.0536 8.6 88
128.0615 5.4 55
129.0452 1.1 11
133.0071 1.3 13
134.0147 3.9 40
135.0214 2.4 24
137.0379 7.8 80
138.0467 2.8 28
139.0538 15.8 162
146.0151 2.5 25
147.0242 1.1 11
148.0309 2.5 25
149.0382 17.1 175
150.0465 87.6 899
151.0542 36.1 370
152.0617 13.4 137
155.0598 1 10
161.0383 18.5 189
162.0463 25.3 259
163.054 64.7 664
164.0618 6.7 68
165.0698 4.2 43
173.0378 5 51
174.0466 38.7 397
175.0539 11.4 117
176.0624 14.6 149
179.0613 1.7 17
185.0382 12.8 131
186.0465 22.2 227
187.0542 97.3 999
188.0621 14.4 147
189.07 17.6 180
197.0368 2.7 27
198.0466 31.2 320
199.0546 35.1 360
200.0624 79.5 816
201.0693 5.8 59
202.078 2.4 24
209.0385 1.2 12
210.0459 3.9 40
211.0543 23.8 244
212.0624 8 82
213.0696 29.7 304
215.0861 2 20
224.0614 1.8 18
//