ACCESSION: MSBNK-BAFG-CSL23111016365
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$SPLASH: splash10-05mo-2940000000-0a0562948c52b56e0309
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0651 39 51
  65.0384 16.5 21
  70.0651 16.6 22
  77.0385 33.5 44
  79.0543 42.3 56
  84.081 116.1 154
  85.0881 9.6 12
  91.0545 749.7 999
  103.0539 47.9 63
  105.0701 531.3 707
  115.0542 145.9 194
  117.0703 548.6 731
  127.0538 16.5 21
  128.0619 33.8 45
  129.0701 151.7 202
  141.0699 56.6 75
  153.0699 44.4 59
  154.0778 18 23
  155.0855 176.2 234
  165.0696 27.4 36
  178.078 237.8 316
  179.0858 179.8 239
  189.0701 26.6 35
  190.078 82.3 109
  191.0861 652.7 869
  192.0936 88.8 118
  193.1011 50.4 67
  202.0779 50.2 66
  203.0861 391.4 521
  204.0937 216.5 288
  205.1015 261.6 348
  215.0855 15.6 20
  216.0935 24.6 32
  217.1016 143.3 190
  218.1097 381.1 507
  231.1168 20 26
  233.1334 73.7 98
//