ACCESSION: MSBNK-BAFG-CSL23111016368
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0uxr-3950000000-47f878bbbded962ce4af
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.0231 22.6 42
  42.0339 7.7 14
  50.0149 16.4 30
  51.0232 53.7 100
  58.065 7.7 14
  62.0149 5.7 10
  63.023 19.7 36
  65.0388 128.8 241
  75.0228 7.2 13
  77.0389 141.9 265
  78.0462 9.6 17
  79.0541 14.4 26
  89.0386 33.6 62
  91.0545 158.9 297
  101.0383 5.9 11
  102.0462 25.5 47
  103.0538 13.1 24
  115.0545 215.7 404
  116.062 5.4 10
  126.0466 25.3 47
  127.054 45.4 85
  128.0621 120.9 226
  139.0542 34.4 64
  141.0693 10 18
  150.0464 20.8 38
  151.0544 62.5 117
  152.0622 135.8 254
  153.0695 9.6 17
  155.0609 6.9 12
  163.0541 45.9 86
  164.0616 39.9 74
  165.0701 127.1 238
  175.0538 10.1 18
  176.0623 106 198
  177.0702 37.6 70
  178.078 84.3 158
  187.0548 27.2 50
  188.0629 37.5 70
  189.0706 373.6 700
  190.0776 23.3 43
  191.0854 20.1 37
  200.0628 105.9 198
  201.0705 145 271
  202.0784 533 999
  203.0859 18 33
  213.0707 42.9 80
  214.0779 10.2 19
  215.0862 177.1 331
  216.0932 5.6 10
//