ACCESSION: MSBNK-BAFG-CSL23111016359
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-5920000000-4a9c0b983169092508c9
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  37.0075 7.9 55
  38.0151 6.7 47
  39.0232 35.2 247
  41.0386 2.2 15
  42.0341 4.6 32
  44.0491 1.9 13
  49.0072 9.9 69
  50.0152 48.1 338
  51.0233 69.6 489
  52.0307 4 28
  59.9998 1.8 12
  61.0073 10.8 76
  62.0152 24.6 173
  63.0232 50.2 353
  65.0387 38.8 273
  73.0071 3.3 23
  74.0154 32.2 226
  75.0227 18.8 132
  76.0306 17.9 126
  77.0387 40.3 283
  78.0462 11 77
  85.0073 5.9 41
  86.015 13.9 97
  87.0228 17.8 125
  88.031 2.6 18
  89.0387 35 246
  91.054 9.7 68
  97.0073 1.8 12
  98.0151 19.8 139
  99.023 8.3 58
  100.0304 4 28
  101.0385 4.5 31
  102.0463 28.5 200
  109.0074 2.3 16
  110.0155 6.2 43
  111.0232 5.1 35
  113.0384 11.9 83
  114.0456 2.1 14
  115.0541 39.6 278
  122.0154 7.9 55
  123.0231 3.8 26
  124.0305 2.6 18
  125.0382 9.2 64
  126.0466 29.7 209
  127.0543 11.7 82
  128.0619 11 77
  129.044 1.4 9
  134.015 2.2 15
  135.0223 2 14
  137.0384 7.3 51
  138.0472 3.8 26
  139.0544 24.1 169
  146.0156 1.4 9
  148.0303 1.8 12
  149.0385 15.3 107
  150.0467 99.2 698
  151.0543 52.3 368
  152.0622 28.3 199
  155.0606 1.5 10
  161.0388 14.8 104
  162.0464 22.1 155
  163.0546 78.9 555
  164.062 11.1 78
  165.07 6.2 43
  173.0387 3.9 27
  174.047 38.5 271
  175.0541 20.9 147
  176.0624 32.8 230
  177.069 1.9 13
  179.06 2.1 14
  185.0385 8.7 61
  186.0462 17.7 124
  187.0549 108 760
  188.0622 27.2 191
  189.0704 36.5 256
  197.0413 1.6 11
  198.0466 23.6 166
  199.0551 37 260
  200.0629 141.9 999
  201.0703 18.3 128
  202.0782 8.3 58
  210.0458 2.1 14
  211.0539 21.1 148
  212.062 8.1 57
  213.0706 54.5 383
  214.0781 1.9 13
  215.0852 6.5 45
//