MassBank Record: EA282109



 Amitriptyline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282109
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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 //

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