MassBank Record: EA282106



 Amitriptyline; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA282106
RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-05mo-2930000000-f6bc4a5899aed7b3047e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.1 70.0651 C4H8N+ 1 70.0651 -0.08 72.0807 C4H10N+ 1 72.0808 -0.91 77.0385 C6H5+ 1 77.0386 -0.73 79.0543 C6H7+ 1 79.0542 1.43 84.0808 C5H10N+ 1 84.0808 0.65 85.0888 C5H11N+ 1 85.0886 2.93 91.0543 C7H7+ 1 91.0542 0.59 103.0543 C8H7+ 1 103.0542 0.91 105.0699 C8H9+ 1 105.0699 0.41 115.0542 C9H7+ 1 115.0542 -0.14 117.0699 C9H9+ 1 117.0699 0.28 128.0622 C10H8+ 1 128.0621 1.08 129.07 C10H9+ 1 129.0699 0.57 141.0699 C11H9+ 1 141.0699 0.24 142.0782 C11H10+ 1 142.0777 3.86 153.0701 C12H9+ 1 153.0699 1.13 154.0778 C12H10+ 1 154.0777 0.9 155.0603 C10H7N2+ 1 155.0604 -0.61 155.0855 C12H11+ 1 155.0855 0.09 165.07 C13H9+ 1 165.0699 0.57 178.0778 C14H10+ 1 178.0777 0.66 179.0855 C14H11+ 1 179.0855 -0.04 189.0693 C15H9+ 1 189.0699 -3.05 190.0777 C15H10+ 1 190.0777 -0.22 191.0856 C15H11+ 1 191.0855 0.12 192.0932 C15H12+ 1 192.0934 -0.58 193.1014 C15H13+ 1 193.1012 1 202.0775 C16H10+ 1 202.0777 -1.2 203.0855 C16H11+ 1 203.0855 0.07 204.0935 C16H12+ 1 204.0934 0.92 205.1012 C16H13+ 1 205.1012 0.26 216.0931 C17H12+ 1 216.0934 -1.12 217.1013 C17H13+ 1 217.1012 0.48 218.1091 C17H14+ 1 218.109 0.31 231.1178 C18H15+ 1 231.1168 4.12 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 58.0651 88683 49 70.0651 47059.9 26 72.0807 16897.1 9 77.0385 30847 17 79.0543 73105.9 40 84.0808 314845.7 175 85.0888 33209.2 18 91.0543 1788465.8 999 103.0543 126766.7 70 105.0699 1566495.2 875 115.0542 296916.3 165 117.0699 1464482.5 818 128.0622 64152.5 35 129.07 535112.5 298 141.0699 209355 116 142.0782 37613.5 21 153.0701 104416.1 58 154.0778 71305.4 39 155.0603 64200.2 35 155.0855 435779.2 243 165.07 54932.4 30 178.0778 526929.2 294 179.0855 508398.1 283 189.0693 44593.5 24 190.0777 209247.2 116 191.0856 1362541.9 761 192.0932 249588.3 139 193.1014 118197.3 66 202.0775 84308.6 47 203.0855 961853 537 204.0935 524592.3 293 205.1012 534426 298 216.0931 64354.4 35 217.1013 416526.6 232 218.1091 730676.1 408 231.1178 37919.8 21 //

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