MassBank Record: EA282107



 Amitriptyline; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282107
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-0fr6-2930000000-c348567e54820b6ddff3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.96 65.0387 C5H5+ 1 65.0386 1.74 70.0651 C4H8N+ 1 70.0651 -0.79 77.0386 C6H5+ 1 77.0386 0.56 79.0543 C6H7+ 1 79.0542 0.93 84.0808 C5H10N+ 1 84.0808 0.05 91.0542 C7H7+ 1 91.0542 0.15 103.0543 C8H7+ 1 103.0542 0.42 105.0699 C8H9+ 1 105.0699 0.03 115.0542 C9H7+ 1 115.0542 -0.41 117.0699 C9H9+ 1 117.0699 -0.14 128.062 C10H8+ 1 128.0621 -0.4 129.0699 C10H9+ 1 129.0699 -0.13 141.0699 C11H9+ 1 141.0699 0.02 142.0781 C11H10+ 1 142.0777 2.59 152.0619 C12H8+ 1 152.0621 -1.19 153.0699 C12H9+ 1 153.0699 0.02 154.0777 C12H10+ 1 154.0777 -0.01 155.0603 C10H7N2+ 1 155.0604 -0.74 155.0854 C12H11+ 1 155.0855 -0.75 165.07 C13H9+ 1 165.0699 0.57 178.0777 C14H10+ 1 178.0777 -0.12 179.0855 C14H11+ 1 179.0855 -0.32 189.0698 C15H9+ 1 189.0699 -0.46 190.0776 C15H10+ 1 190.0777 -0.48 191.0855 C15H11+ 1 191.0855 -0.09 192.0931 C15H12+ 1 192.0934 -1.57 193.1007 C15H13+ 1 193.1012 -2.73 202.0778 C16H10+ 1 202.0777 0.59 203.0854 C16H11+ 1 203.0855 -0.48 204.0932 C16H12+ 1 204.0934 -0.94 205.1011 C16H13+ 1 205.1012 -0.42 215.0857 C17H11+ 1 215.0855 0.62 216.0933 C17H12+ 1 216.0934 -0.05 217.1011 C17H13+ 1 217.1012 -0.31 218.109 C17H14+ 1 218.109 -0.15 231.1158 C18H15+ 1 231.1168 -4.31 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 58.0651 77646.3 48 65.0387 26211.5 16 70.0651 54333 34 77.0386 90708.9 56 79.0543 180542.5 113 84.0808 210159 131 91.0542 1591188.2 999 103.0543 195930 123 105.0699 999126.2 627 115.0542 614722.1 385 117.0699 968886.2 608 128.062 228458 143 129.0699 394591.4 247 141.0699 182389.4 114 142.0781 20282 12 152.0619 27047.4 16 153.0699 137767 86 154.0777 84900.1 53 155.0603 154677.5 97 155.0854 167623.4 105 165.07 148877.9 93 178.0777 791511.5 496 179.0855 297235.7 186 189.0698 146456.5 91 190.0776 359374.5 225 191.0855 1092136.5 685 192.0931 175801.7 110 193.1007 45295.9 28 202.0778 297059.1 186 203.0854 1169499 734 204.0932 363346 228 205.1011 186925.5 117 215.0857 111618.7 70 216.0933 73905 46 217.1011 591796.1 371 218.109 237186.9 148 231.1158 21827.6 13 //

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