ACCESSION: MSBNK-UoB-XB000303
RECORD_TITLE: amitriptyline_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.25
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3)
COMMENT: INTERNAL_ID 6890

CH$NAME: amitriptyline_BTP_M4
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₂₀H₂₃NO
CH$EXACT_MASS: 293.1780
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min

MS$FOCUSED_ION: BASE_PEAK 294.1851
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-05nf-6940000000-445abae1f91e22bf63ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.37
  65.0386 C5H5+ 1 65.0386 0.06
  91.0542 C7H7+ 1 91.0542 -0.07
  105.0699 C8H9+ 1 105.0699 -0.13
  115.0543 C9H7+ 1 115.0542 0.27
  117.0699 C9H9+ 1 117.0699 0.34
  155.0854 C12H11+ 1 155.0855 -1.12
  189.0698 C15H9+ 1 189.0699 -0.58
  191.0855 C15H11+ 1 191.0855 -0.24
  233.1326 C18H17+ 1 233.1325 0.35
  294.1855 C20H24NO+ 1 294.1852 1.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0651 20383.9 296
  65.0386 15347.9 222
  91.0542 68779.2 999
  105.0699 44947.2 652
  115.0543 14096.6 204
  117.0699 37429.7 543
  155.0854 17962.6 260
  189.0698 19628.7 285
  191.0855 13814.6 200
  233.1326 46653.8 677
  294.1855 20203.3 293
//