ACCESSION: MSBNK-BAFG-CSL23111016362
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-4930000000-1234e22f0f59f83fc738
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  37.0073 6.6 33
  38.015 5.8 29
  39.0232 31.5 161
  41.0388 2.8 14
  42.0338 5.7 29
  49.0075 7.3 37
  50.0153 39.2 200
  51.0232 69.1 353
  52.0306 3 15
  61.0075 7.8 39
  62.0151 19 97
  63.0233 46.3 236
  65.0388 51.3 262
  73.0075 2.6 13
  74.0153 22.8 116
  75.0231 15.7 80
  76.031 15.2 77
  77.0388 54.5 278
  78.0463 12.5 63
  85.0073 3 15
  86.0151 9.3 47
  87.0229 12.3 62
  88.0306 2 10
  89.0387 41.9 214
  91.054 19.3 98
  98.0152 14.6 74
  99.0225 6 30
  100.0307 3.3 16
  101.0382 4.7 24
  102.0464 36.3 185
  110.0151 4 20
  111.0226 4.3 21
  113.0385 10.6 54
  114.046 2.3 11
  115.0545 63 322
  122.0144 4.2 21
  123.0231 2.1 10
  124.0303 2.3 11
  125.0386 8 40
  126.0466 31.6 161
  127.0542 17.5 89
  128.062 22.4 114
  137.0385 6.1 31
  138.0465 3.6 18
  139.0545 34.1 174
  149.0388 13.5 69
  150.0466 87.7 448
  151.0543 69.6 356
  152.0624 52.3 267
  155.0589 2.3 11
  161.0388 7.8 39
  162.0466 18.8 96
  163.0543 94.6 483
  164.0621 19.1 97
  165.0699 15.5 79
  173.0384 2.5 12
  174.0466 34.1 174
  175.055 22.9 117
  176.0619 53.3 272
  177.0705 3.9 19
  178.0771 2.3 11
  179.0603 2.7 13
  185.0382 5.7 29
  186.047 11.8 60
  187.055 104.2 533
  188.0626 39.3 201
  189.0704 76.8 392
  198.0467 18.1 92
  199.0542 31.7 162
  200.0629 195.3 999
  201.0707 46.5 237
  202.0777 30.6 156
  211.0545 13.2 67
  212.0617 7.8 39
  213.0705 67.4 344
  214.0789 5.1 26
  215.0857 16.2 82
  226.0796 2 10
//