ACCESSION: MSBNK-Eawag-EA282103
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2821

CH$NAME: Amitriptyline
CH$NAME: 3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.1830
CH$SMILES: C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C
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$LINK: CHEBI 2666
CH$LINK: KEGG D07448
CH$LINK: PUBCHEM CID:2160
CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2075
CH$LINK: COMPTOX DTXSID7022594

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 278.1914
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004i-0190000000-18fad36e219aa0091dcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.82
  84.0808 C5H10N+ 1 84.0808 0.88
  91.0542 C7H7+ 1 91.0542 -0.18
  105.0698 C8H9+ 1 105.0699 -1.02
  117.0698 C9H9+ 1 117.0699 -0.48
  141.0693 C11H9+ 1 141.0699 -4.23
  155.0855 C12H11+ 1 155.0855 -0.24
  178.0774 C14H10+ 1 178.0777 -1.92
  179.0853 C14H11+ 1 179.0855 -1.15
  191.0854 C15H11+ 1 191.0855 -0.72
  205.1009 C16H13+ 1 205.1012 -1.54
  207.117 C16H15+ 1 207.1168 0.69
  218.1092 C17H14+ 1 218.109 0.82
  233.1325 C18H17+ 1 233.1325 -0.12
  278.1905 C20H24N+ 1 278.1903 0.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.065 41348.1 3
  84.0808 117280.7 9
  91.0542 661256.6 55
  105.0698 468299.4 39
  117.0698 673215.2 56
  141.0693 29615 2
  155.0855 178261.4 15
  178.0774 54114 4
  179.0853 62393.7 5
  191.0854 352578.3 29
  205.1009 73271.2 6
  207.117 42067.8 3
  218.1092 53216.8 4
  233.1325 3132305.6 264
  278.1905 11817261.4 999
//