ACCESSION: MSBNK-BAFG-CSL23111016369
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0v00-3950000000-466e010d6477fdf25eaf
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.023 9.7 13
  42.0338 9.1 12
  51.023 24.3 34
  58.0648 13.7 19
  63.0228 8.3 11
  65.0387 103.1 147
  77.0388 142.5 203
  79.0541 39.1 55
  84.0805 9.7 13
  89.0383 12.7 18
  91.0545 335.7 479
  102.0458 8.2 11
  103.054 36.3 51
  105.0696 29 41
  115.0543 264.3 377
  116.0619 9.6 13
  117.0694 32.9 46
  126.0459 9.4 13
  127.054 70.1 100
  128.062 145.8 208
  129.0697 17.8 25
  139.0541 12.4 17
  141.0696 29.6 42
  151.0543 16.1 22
  152.0622 81.9 116
  153.0696 27.3 38
  155.06 12.3 17
  163.0547 7.5 10
  164.0615 13.2 18
  165.0696 153 218
  176.0618 34.1 48
  177.0699 35 49
  178.0779 265.5 379
  179.0849 7.3 10
  188.0618 7.3 10
  189.0703 344.4 491
  190.0781 80 114
  191.0856 119.7 170
  200.0621 10.5 14
  201.0703 33.3 47
  202.0781 699.7 999
  203.0857 165.6 236
  204.0926 16.2 23
  215.0858 160.3 228
  216.0934 25.8 36
  217.1012 37.5 53
//