MassBank Record: MSBNK-BAFG-CSL23111016359
ACCESSION: MSBNK-BAFG-CSL23111016359
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-5920000000-4a9c0b983169092508c9
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
37.0075 7.9 55
38.0151 6.7 47
39.0232 35.2 247
41.0386 2.2 15
42.0341 4.6 32
44.0491 1.9 13
49.0072 9.9 69
50.0152 48.1 338
51.0233 69.6 489
52.0307 4 28
59.9998 1.8 12
61.0073 10.8 76
62.0152 24.6 173
63.0232 50.2 353
65.0387 38.8 273
73.0071 3.3 23
74.0154 32.2 226
75.0227 18.8 132
76.0306 17.9 126
77.0387 40.3 283
78.0462 11 77
85.0073 5.9 41
86.015 13.9 97
87.0228 17.8 125
88.031 2.6 18
89.0387 35 246
91.054 9.7 68
97.0073 1.8 12
98.0151 19.8 139
99.023 8.3 58
100.0304 4 28
101.0385 4.5 31
102.0463 28.5 200
109.0074 2.3 16
110.0155 6.2 43
111.0232 5.1 35
113.0384 11.9 83
114.0456 2.1 14
115.0541 39.6 278
122.0154 7.9 55
123.0231 3.8 26
124.0305 2.6 18
125.0382 9.2 64
126.0466 29.7 209
127.0543 11.7 82
128.0619 11 77
129.044 1.4 9
134.015 2.2 15
135.0223 2 14
137.0384 7.3 51
138.0472 3.8 26
139.0544 24.1 169
146.0156 1.4 9
148.0303 1.8 12
149.0385 15.3 107
150.0467 99.2 698
151.0543 52.3 368
152.0622 28.3 199
155.0606 1.5 10
161.0388 14.8 104
162.0464 22.1 155
163.0546 78.9 555
164.062 11.1 78
165.07 6.2 43
173.0387 3.9 27
174.047 38.5 271
175.0541 20.9 147
176.0624 32.8 230
177.069 1.9 13
179.06 2.1 14
185.0385 8.7 61
186.0462 17.7 124
187.0549 108 760
188.0622 27.2 191
189.0704 36.5 256
197.0413 1.6 11
198.0466 23.6 166
199.0551 37 260
200.0629 141.9 999
201.0703 18.3 128
202.0782 8.3 58
210.0458 2.1 14
211.0539 21.1 148
212.062 8.1 57
213.0706 54.5 383
214.0781 1.9 13
215.0852 6.5 45
//