ACCESSION: MSBNK-BAFG-CSL23111016361
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0v09-3950000000-677ed7ed1404f5e24ec9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  39.0231 16.4 18
  42.0338 10.3 11
  50.0149 11 12
  51.023 42.4 48
  58.0653 13.7 15
  63.0227 13.6 15
  65.0388 141.9 163
  77.039 179.9 207
  79.0539 31.8 36
  89.0385 26 29
  91.0545 292.5 337
  102.046 16.9 19
  103.0539 29.6 34
  105.0696 12.4 14
  115.0545 297.1 342
  116.0616 9.1 10
  117.0698 14.2 16
  126.0461 19.2 22
  127.0542 73 84
  128.0621 172.6 199
  139.0536 22.6 26
  141.0697 26 29
  151.0543 36.5 42
  152.0622 130.4 150
  153.0701 21.2 24
  155.0602 12.2 14
  163.054 20.1 23
  164.0617 28 32
  165.0703 181.8 209
  176.0621 75.4 86
  177.0701 50.3 58
  178.0779 212.6 245
  188.062 21.4 24
  189.0705 462.5 533
  190.078 57.8 66
  191.0857 63.8 73
  200.0623 38.2 44
  201.0699 77.3 89
  202.0784 866 999
  203.0856 75.5 87
  213.0704 19.7 22
  215.0863 227.1 261
  216.0935 17.4 20
  217.1013 14.2 16
//