ACCESSION: MSBNK-UoB-XB000301
RECORD_TITLE: amitriptyline_BTP_M2; 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 6276

CH$NAME: amitriptyline_BTP_M2
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₁₉H₂₁NO
CH$EXACT_MASS: 279.1623
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 0.030 min

MS$FOCUSED_ION: BASE_PEAK 280.1694
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1696
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$SPLASH: splash10-0jc0-2590000000-0875b144a8c2b2ff1da7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.71
  95.0855 C7H11+ 1 95.0855 -0.11
  115.0542 C9H7+ 1 115.0542 -0.49
  152.062 C12H8+ 1 152.0621 -0.06
  153.0698 C12H9+ 1 153.0699 -0.45
  189.0699 C15H9+ 1 189.0699 0.23
  191.0855 C15H11+ 1 191.0855 -0.2
  205.1012 C16H13+ 1 205.1012 0.23
  213.0698 C17H9+ 1 213.0699 -0.14
  215.0855 C17H11+ 1 215.0855 -0.11
  216.0933 C17H12+ 1 216.0934 -0.31
  231.1169 C18H15+ 1 231.1168 0.14
  262.1591 C19H20N+ 1 262.159 0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0651 25726.4 505
  95.0855 11964.6 235
  115.0542 16842.9 331
  152.062 17433.8 342
  153.0698 19019.4 373
  189.0699 17877.7 351
  191.0855 18845.3 370
  205.1012 21278.3 418
  213.0698 16065.9 315
  215.0855 19033.6 374
  216.0933 27190.2 534
  231.1169 25885.5 508
  262.1591 50814.6 999
//