MassBank Record: MSBNK-BAFG-CSL23111016365
ACCESSION: MSBNK-BAFG-CSL23111016365
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-05mo-2940000000-0a0562948c52b56e0309
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.0651 39 51
65.0384 16.5 21
70.0651 16.6 22
77.0385 33.5 44
79.0543 42.3 56
84.081 116.1 154
85.0881 9.6 12
91.0545 749.7 999
103.0539 47.9 63
105.0701 531.3 707
115.0542 145.9 194
117.0703 548.6 731
127.0538 16.5 21
128.0619 33.8 45
129.0701 151.7 202
141.0699 56.6 75
153.0699 44.4 59
154.0778 18 23
155.0855 176.2 234
165.0696 27.4 36
178.078 237.8 316
179.0858 179.8 239
189.0701 26.6 35
190.078 82.3 109
191.0861 652.7 869
192.0936 88.8 118
193.1011 50.4 67
202.0779 50.2 66
203.0861 391.4 521
204.0937 216.5 288
205.1015 261.6 348
215.0855 15.6 20
216.0935 24.6 32
217.1016 143.3 190
218.1097 381.1 507
231.1168 20 26
233.1334 73.7 98
//