ACCESSION: MSBNK-BAFG-CSL23111016374
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0w29-9810000000-41b9b997967023564c8b
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  35.9996 2.4 35
  37.0073 11.9 173
  38.0152 9.4 137
  39.0231 33.5 488
  41.0384 1.4 20
  42.0336 3.7 53
  44.0492 2.1 30
  49.0072 12.9 188
  50.0152 64.9 946
  51.0231 65.8 959
  52.0305 3.9 56
  59.9993 3.1 45
  61.0073 19.9 290
  62.0151 38.3 558
  63.0231 57.7 841
  65.0385 18.5 269
  73.0072 6.7 97
  74.0151 55.4 807
  75.0226 23.1 336
  76.0306 21 306
  77.0384 25.3 368
  78.046 5.9 86
  83.9997 1.8 26
  85.007 11.8 172
  86.0151 28.2 411
  87.0226 22.6 329
  88.031 2.5 36
  89.0384 25.5 371
  91.054 3.3 48
  97.0066 4 58
  98.0151 40.1 584
  99.0226 14.6 212
  100.0305 6.3 91
  101.038 2.9 42
  102.0465 18.2 265
  109.0069 5.9 86
  110.0149 15.2 221
  111.0224 10.5 153
  113.0384 10.3 150
  114.0468 0.8 11
  115.0541 15.5 226
  121.0073 3.1 45
  122.015 19 277
  123.0228 6.4 93
  124.0305 4.5 65
  125.0382 6.3 91
  126.0462 22.2 323
  127.0532 4.5 65
  128.0612 2.3 33
  129.0443 0.8 11
  133.0061 2.2 32
  134.0144 6 87
  135.0221 3.3 48
  137.0377 9.4 137
  138.046 2.7 39
  139.0545 11.6 169
  146.0138 5.2 75
  147.022 1.4 20
  148.031 2.4 35
  149.0383 17.2 250
  150.0464 67.4 982
  151.0541 16.3 237
  152.0617 7.2 105
  161.0389 22.6 329
  162.0465 20.6 300
  163.0539 43.3 631
  164.0617 3.3 48
  165.0704 1.9 27
  173.0385 5.3 77
  174.0466 32.2 469
  175.0541 6 87
  176.0628 6.9 100
  179.059 1.1 16
  185.0386 17.1 249
  186.0462 24 350
  187.0543 68.5 999
  188.0617 8.7 126
  189.0701 6.3 91
  197.0374 4.6 67
  198.0464 31.4 457
  199.0544 23.6 344
  200.062 40.6 592
  201.0697 2 29
  202.0776 1.1 16
  209.0383 2.9 42
  210.0465 4.7 68
  211.0543 25.4 370
  212.0603 5.3 77
  213.0697 17.8 259
  215.0842 1 14
  224.0627 0.9 13
//