ACCESSION: MSBNK-BAFG-CSL23111016373
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-05mo-2950000000-78a769e2e1905770b20a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.065 35.3 58
  65.0387 17.3 28
  70.065 13 21
  77.0388 28.9 47
  79.0541 34.3 56
  84.081 95.4 157
  85.0884 7.1 11
  91.0546 606.9 999
  103.0541 41 67
  105.0702 429.7 707
  115.0543 124.9 205
  117.0703 441 725
  127.054 20.1 33
  128.0619 33.2 54
  129.0699 118.4 194
  141.0699 47.2 77
  153.0699 33.7 55
  154.0777 14.8 24
  155.0857 142.5 234
  165.0704 25.4 41
  178.0781 206.9 340
  179.0858 132.2 217
  189.0698 36.7 60
  190.0781 72.9 119
  191.0861 531.9 875
  192.0938 57.1 93
  193.1011 46 75
  202.0782 63.7 104
  203.0863 314.4 517
  204.0937 152.4 250
  205.1016 207.4 341
  207.1171 10.2 16
  215.0869 19.6 32
  216.0937 17.4 28
  217.1017 120.9 199
  218.1098 287.6 473
  231.1178 18.2 29
  233.133 229 376
  278.1911 98.7 162
//