ACCESSION: MSBNK-BAFG-CSL23111016366
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0fr6-3940000000-3e8334c480c0a659a1fd
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0339 8.8 13
  58.0651 34.3 51
  65.0385 35.7 53
  70.0649 20.4 30
  77.0387 63.1 94
  79.0541 70 104
  84.0807 63.8 95
  91.0545 666.8 999
  103.054 73 109
  105.0699 332 497
  115.0543 255.4 382
  116.0616 8.7 13
  117.07 342.9 513
  127.054 48.2 72
  128.0619 81.4 121
  129.0699 124.1 185
  141.0699 58.6 87
  152.0619 13.8 20
  153.0698 55.5 83
  154.0777 25.7 38
  155.0848 78.4 117
  165.0696 61.4 91
  177.0698 7 10
  178.0779 339.5 508
  179.0855 107.4 160
  189.07 93.8 140
  190.0777 149.9 224
  191.0856 494.2 740
  192.0934 65.9 98
  193.1007 16.4 24
  202.0776 169.7 254
  203.0861 544.5 815
  204.0937 173.3 259
  205.1013 88.5 132
  215.0853 50.3 75
  216.0936 28.8 43
  217.1017 246.9 369
  218.1094 125.6 188
//