ACCESSION: MSBNK-Eawag-EA282109
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 15000
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$SPLASH: splash10-004i-0190000000-42ecf4fcfbd4bd102322
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.96
  84.0807 C5H10N+ 1 84.0808 -0.66
  91.0542 C7H7+ 1 91.0542 -0.29
  105.0699 C8H9+ 1 105.0699 -0.16
  117.0698 C9H9+ 1 117.0699 -0.57
  129.07 C10H9+ 1 129.0699 0.96
  141.0697 C11H9+ 1 141.0699 -1.04
  155.0854 C12H11+ 1 155.0855 -0.88
  178.0774 C14H10+ 1 178.0777 -1.41
  179.0855 C14H11+ 1 179.0855 0.07
  191.0855 C15H11+ 1 191.0855 -0.19
  193.1008 C15H13+ 1 193.1012 -2.11
  205.101 C16H13+ 1 205.1012 -0.76
  207.1161 C16H15+ 1 207.1168 -3.7
  218.1091 C17H14+ 1 218.109 0.54
  233.1325 C18H17+ 1 233.1325 0.06
  278.1904 C20H24N+ 1 278.1903 0.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0651 37038.5 4
  84.0807 87268.6 10
  91.0542 435573.5 50
  105.0699 441737.2 51
  117.0698 496278.7 57
  129.07 27070.9 3
  141.0697 25100.6 2
  155.0854 158967.5 18
  178.0774 32680.8 3
  179.0855 55651.5 6
  191.0855 270098.5 31
  193.1008 18796.1 2
  205.101 59458.3 6
  207.1161 18544.7 2
  218.1091 43140.3 5
  233.1325 2439499.9 284
  278.1904 8570961.3 999
//