ACCESSION: MSBNK-UoB-XB000302
RECORD_TITLE: amitriptyline_BTP_M3; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.05.03
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 Probable structure by library spectrum match (Level 2a)
COMMENT: INTERNAL_ID 5671

CH$NAME: amitriptyline_BTP_M3
CH$NAME: Nortriptyline
CH$NAME: N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₁₉H₂₁N
CH$EXACT_MASS: 263.1674
CH$SMILES: CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
CH$IUPAC: InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
CH$LINK: CAS 72-69-5
CH$LINK: CHEBI 7640
CH$LINK: KEGG D08288
CH$LINK: PUBCHEM CID:4543
CH$LINK: INCHIKEY PHVGLTMQBUFIQQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4384

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$FOCUSED_ION: BASE_PEAK 264.1745
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1747
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$SPLASH: splash10-00or-2920000000-2ae7042ec8408d42711e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.9
  65.0386 C5H5+ 1 65.0386 -0.34
  70.0651 C4H8N+ 1 70.0651 0.12
  91.0542 C7H7+ 1 91.0542 -0.13
  105.0699 C8H9+ 1 105.0699 -0.2
  115.0543 C9H7+ 1 115.0542 0.51
  117.0699 C9H9+ 1 117.0699 0.02
  128.0621 C10H8+ 1 128.0621 0.08
  129.07 C10H9+ 1 129.0699 0.68
  152.0621 C12H8+ 1 152.0621 0.42
  155.0856 C12H11+ 1 155.0855 0.43
  165.0699 C13H9+ 1 165.0699 0.29
  178.0778 C14H10+ 1 178.0777 0.64
  179.0855 C14H11+ 1 179.0855 -0.12
  189.0699 C15H9+ 1 189.0699 -0.1
  191.0855 C15H11+ 1 191.0855 -0.12
  205.1011 C16H13+ 1 205.1012 -0.51
  218.1091 C17H14+ 1 218.109 0.62
  233.1325 C18H17+ 1 233.1325 0.16
  264.1746 C19H22N+ 1 264.1747 -0.26
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.023 48331.3 466
  65.0386 36933.5 356
  70.0651 30506.3 294
  91.0542 60210.7 581
  105.0699 44298.7 427
  115.0543 14499.4 140
  117.0699 34322.1 331
  128.0621 59897.8 578
  129.07 75089.7 725
  152.0621 73810.3 712
  155.0856 24966.3 241
  165.0699 53119.3 512
  178.0778 84396 815
  179.0855 59982.3 579
  189.0699 103443.9 999
  191.0855 31017.7 299
  205.1011 87503.4 845
  218.1091 86743.1 837
  233.1325 16937.2 163
  264.1746 22664.2 218
//