ACCESSION: MSBNK-BAFG-CSL23111016360
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0v03-3950000000-a358c445f5d263066e55
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  42.034 8.8 18
  51.0229 12.9 27
  58.065 19.6 41
  65.0386 64.2 135
  70.0649 10.6 22
  77.0388 108.2 228
  79.054 56.5 119
  84.0806 20.9 44
  89.0377 5.8 12
  91.0545 417.6 882
  103.054 53.8 113
  105.0697 89.5 189
  115.0543 273.5 578
  116.0616 10.3 21
  117.0697 94.9 200
  126.0461 5.2 10
  127.0541 69.8 147
  128.0619 119.5 252
  129.0694 45.3 95
  141.0695 43.6 92
  151.0534 6 12
  152.0616 39 82
  153.0695 39.1 82
  154.0773 13.4 28
  155.0605 15.5 32
  155.0853 9.6 20
  164.0619 4.8 10
  165.07 117.6 248
  176.0615 15 31
  177.0693 15.9 33
  178.078 322.8 682
  179.0851 23.7 50
  189.0701 229.2 484
  190.078 114.3 241
  191.0857 230.5 487
  192.0927 17.1 36
  201.0695 10.9 23
  202.078 472.7 999
  203.0857 343.6 726
  204.0932 54.2 114
  205.101 10.5 22
  215.0856 100 211
  216.0929 28.9 61
  217.1011 122.6 259
  218.1088 13.1 27
//