ACCESSION: MSBNK-BAFG-CSL23111016364
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0udi-3940000000-3224655458ac1392dfe0
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  37.0075 5 19
  38.0153 4.3 16
  39.0232 27.2 106
  41.0386 4.1 16
  42.034 6.4 25
  49.0071 4.5 17
  50.015 25.4 99
  51.0232 70.2 275
  58.0648 4.6 18
  61.0066 4.5 17
  62.0148 9.7 38
  63.023 32.4 127
  65.0388 96.9 380
  74.0153 8.5 33
  75.0228 11.1 43
  76.0303 8.8 34
  77.0388 104.2 409
  78.0463 14.9 58
  79.0542 6 23
  86.0143 2.9 11
  87.0229 5 19
  89.0385 42.3 166
  91.0542 82.8 325
  98.0151 3.8 14
  101.0382 6.1 23
  102.0462 33.8 132
  103.0545 4.7 18
  113.0385 6.9 27
  114.046 2.8 10
  115.0543 148.5 582
  125.0382 4.5 17
  126.0462 30.2 118
  127.054 36.7 144
  128.062 74.8 293
  139.0543 42.6 167
  141.069 3.5 13
  149.0389 6.3 24
  150.0465 48.7 191
  151.0543 87.5 343
  152.0623 122 478
  153.0701 4 15
  155.0598 4.8 18
  162.0464 8.3 32
  163.0547 84.2 330
  164.0619 37.4 146
  165.0696 76.4 299
  174.046 10.9 42
  175.0539 18.7 73
  176.0623 109.9 431
  177.0703 20.2 79
  178.0777 31.3 122
  179.0593 4.1 16
  186.0475 3.6 14
  187.0543 59.2 232
  188.0625 55.2 216
  189.0702 254.5 999
  190.0786 7.9 31
  191.0848 4.8 18
  198.0471 3.8 14
  199.0541 12.8 50
  200.0624 208.6 818
  201.0704 151.5 594
  202.0783 249.3 978
  203.0862 3.7 14
  211.0548 2.8 10
  212.0624 3.6 14
  213.0701 74.7 293
  214.0774 13.6 53
  215.0859 98.1 385
  226.0776 2.8 10
//