MassBank Record: MSBNK-BAFG-CSL23111016368
ACCESSION: MSBNK-BAFG-CSL23111016368
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0uxr-3950000000-47f878bbbded962ce4af
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
39.0231 22.6 42
42.0339 7.7 14
50.0149 16.4 30
51.0232 53.7 100
58.065 7.7 14
62.0149 5.7 10
63.023 19.7 36
65.0388 128.8 241
75.0228 7.2 13
77.0389 141.9 265
78.0462 9.6 17
79.0541 14.4 26
89.0386 33.6 62
91.0545 158.9 297
101.0383 5.9 11
102.0462 25.5 47
103.0538 13.1 24
115.0545 215.7 404
116.062 5.4 10
126.0466 25.3 47
127.054 45.4 85
128.0621 120.9 226
139.0542 34.4 64
141.0693 10 18
150.0464 20.8 38
151.0544 62.5 117
152.0622 135.8 254
153.0695 9.6 17
155.0609 6.9 12
163.0541 45.9 86
164.0616 39.9 74
165.0701 127.1 238
175.0538 10.1 18
176.0623 106 198
177.0702 37.6 70
178.078 84.3 158
187.0548 27.2 50
188.0629 37.5 70
189.0706 373.6 700
190.0776 23.3 43
191.0854 20.1 37
200.0628 105.9 198
201.0705 145 271
202.0784 533 999
203.0859 18 33
213.0707 42.9 80
214.0779 10.2 19
215.0862 177.1 331
216.0932 5.6 10
//