ACCESSION: MSBNK-BAFG-CSL23111016371
RECORD_TITLE: Amitriptyline; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-6910000000-ab7ec1a1ea6a79b234d9
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  35.9997 2 20
  37.0073 9.9 101
  38.0152 7.2 73
  39.0232 33.6 344
  41.0384 1.6 16
  42.0339 5.4 55
  44.0495 1.7 17
  49.0071 11.7 120
  50.0151 56.8 583
  51.0232 70.8 726
  52.0305 4.1 42
  59.9991 2.6 26
  61.0072 17.6 180
  62.0151 30.8 316
  63.023 57.4 589
  65.0386 26.2 269
  73.007 4.2 43
  74.0152 42 431
  75.0228 21.3 218
  76.0307 20.4 209
  77.0388 33.5 343
  78.0462 9 92
  83.9992 1.2 12
  85.0074 8.8 90
  86.0148 20.2 207
  87.0226 21.6 221
  88.0304 2.3 23
  89.0384 32 328
  91.0539 4.9 50
  97.0068 2.9 29
  98.015 30.7 315
  99.023 11.6 119
  100.0305 5.5 56
  101.0379 3.1 31
  102.0463 21.8 223
  109.0071 4.1 42
  110.0148 11.3 116
  111.0227 8.9 91
  113.0388 11.7 120
  114.0461 1.5 15
  115.0539 25.7 263
  121.0068 1.5 15
  122.0149 11.8 121
  123.0227 6.3 64
  124.0304 3.8 39
  125.0384 7.8 80
  126.0463 26.1 267
  127.0536 8.6 88
  128.0615 5.4 55
  129.0452 1.1 11
  133.0071 1.3 13
  134.0147 3.9 40
  135.0214 2.4 24
  137.0379 7.8 80
  138.0467 2.8 28
  139.0538 15.8 162
  146.0151 2.5 25
  147.0242 1.1 11
  148.0309 2.5 25
  149.0382 17.1 175
  150.0465 87.6 899
  151.0542 36.1 370
  152.0617 13.4 137
  155.0598 1 10
  161.0383 18.5 189
  162.0463 25.3 259
  163.054 64.7 664
  164.0618 6.7 68
  165.0698 4.2 43
  173.0378 5 51
  174.0466 38.7 397
  175.0539 11.4 117
  176.0624 14.6 149
  179.0613 1.7 17
  185.0382 12.8 131
  186.0465 22.2 227
  187.0542 97.3 999
  188.0621 14.4 147
  189.07 17.6 180
  197.0368 2.7 27
  198.0466 31.2 320
  199.0546 35.1 360
  200.0624 79.5 816
  201.0693 5.8 59
  202.078 2.4 24
  209.0385 1.2 12
  210.0459 3.9 40
  211.0543 23.8 244
  212.0624 8 82
  213.0696 29.7 304
  215.0861 2 20
  224.0614 1.8 18
//