MassBank Record: EQ369206

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Nortriptyline; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369206
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3692

CH$NAME: Nortriptyline CH$NAME: 3-(5,6-dihydrodibenzo[2,1-b:2`,1`-f][7]annulen-11-ylidene)-N-methylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H21N CH$EXACT_MASS: 263.16740 CH$SMILES: CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 CH$LINK: CAS 72-69-5 CH$LINK: CHEBI 7640 CH$LINK: KEGG C07274 CH$LINK: PUBCHEM CID:4543 CH$LINK: INCHIKEY PHVGLTMQBUFIQQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4384 CH$LINK: COMPTOX DTXSID9023384
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT 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 35000 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 8.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1741 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1747 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00kf-4930000000-f918306a99d07f887503 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -2.83 53.0386 C4H5+ 1 53.0386 0.25 54.0338 C3H4N+ 1 54.0338 -0.66 55.0542 C4H7+ 1 55.0542 -0.48 56.0495 C3H6N+ 1 56.0495 -0.46 63.0227 C5H3+ 1 63.0229 -4.23 65.0386 C5H5+ 1 65.0386 -0.41 67.0542 C5H7+ 1 67.0542 -0.4 70.0651 C4H8N+ 1 70.0651 -0.51 77.0385 C6H5+ 1 77.0386 -1.25 79.0542 C6H7+ 1 79.0542 -0.59 81.0335 C5H5O+ 1 81.0335 -0.26 91.0542 C7H7+ 1 91.0542 -0.29 95.0491 C6H7O+ 1 95.0491 -0.22 103.0542 C8H7+ 1 103.0542 -0.36 104.062 C8H8+ 1 104.0621 -0.88 105.0447 C6H5N2+ 1 105.0447 -0.14 105.0699 C8H9+ 1 105.0699 -0.16 115.0542 C9H7+ 1 115.0542 -0.06 116.062 C9H8+ 1 116.0621 -0.19 117.0698 C9H9+ 1 117.0699 -0.48 127.0542 C10H7+ 1 127.0542 -0.13 128.062 C10H8+ 1 128.0621 -0.4 129.0698 C10H9+ 1 129.0699 -0.59 131.0855 C10H11+ 1 131.0855 -0.59 139.054 C11H7+ 1 139.0542 -1.7 140.062 C11H8+ 1 140.0621 -0.15 141.0698 C11H9+ 1 141.0699 -0.4 142.0776 C11H10+ 1 142.0777 -0.72 143.073 C10H9N+ 1 143.073 0.55 144.0809 C10H10N+ 1 144.0808 0.58 145.0647 C10H9O+ 1 145.0648 -0.49 152.062 C12H8+ 1 152.0621 -0.08 153.0699 C12H9+ 1 153.0699 -0.17 154.0777 C12H10+ 1 154.0777 -0.14 155.0603 C10H7N2+ 1 155.0604 -0.35 155.0855 C12H11+ 1 155.0855 -0.5 158.0962 C11H12N+ 1 158.0964 -1.43 165.0699 C13H9+ 1 165.0699 0.02 166.0774 C13H10+ 1 166.0777 -1.58 167.0856 C13H11+ 1 167.0855 0.38 176.0617 C14H8+ 1 176.0621 -2.22 177.07 C14H9+ 1 177.0699 0.75 178.0777 C14H10+ 1 178.0777 -0.07 179.0855 C14H11+ 1 179.0855 -0.09 189.0698 C15H9+ 1 189.0699 -0.35 190.0777 C15H10+ 1 190.0777 -0.27 191.0855 C15H11+ 1 191.0855 -0.3 192.0932 C15H12+ 1 192.0934 -0.74 193.1012 C15H13+ 1 193.1012 0.38 201.0694 C16H9+ 1 201.0699 -2.22 202.0777 C16H10+ 1 202.0777 -0.21 203.0855 C16H11+ 1 203.0855 -0.23 204.0934 C16H12+ 1 204.0934 0.24 205.1012 C16H13+ 1 205.1012 0.06 215.0856 C17H11+ 1 215.0855 0.15 216.0934 C17H12+ 1 216.0934 0.22 217.1012 C17H13+ 1 217.1012 0.15 218.109 C17H14+ 1 218.109 0.13 229.1015 C18H13+ 1 229.1012 1.28 231.1168 C18H15+ 1 231.1168 0.01 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 50.015 1321588.5 4 53.0386 4760958.5 17 54.0338 278253.9 1 55.0542 1380876.4 5 56.0495 1380791.5 5 63.0227 1260423.4 4 65.0386 23634868 87 67.0542 356073 1 70.0651 32781092 120 77.0385 11570997 42 79.0542 41141300 151 81.0335 304637.4 1 91.0542 270790944 999 95.0491 13324384 49 103.0542 37555648 138 104.062 294506.6 1 105.0447 9782863 36 105.0699 88213368 325 115.0542 105819656 390 116.062 3313487.5 12 117.0698 85937064 317 127.0542 4522976 16 128.062 35802032 132 129.0698 33486384 123 131.0855 1058566.2 3 139.054 672262.3 2 140.062 301033.8 1 141.0698 18580498 68 142.0776 1803969 6 143.073 773157.7 2 144.0809 1109792.2 4 145.0647 5937295.5 21 152.062 6239680 23 153.0699 18259896 67 154.0777 8495438 31 155.0603 17362484 64 155.0855 8181730 30 158.0962 926562.4 3 165.0699 24426192 90 166.0774 663492.9 2 167.0856 774434 2 176.0617 1207255 4 177.07 2064682 7 178.0777 95483776 352 179.0855 15490392 57 189.0698 39388576 145 190.0777 43800876 161 191.0855 86604600 319 192.0932 9384118 34 193.1012 2053950.4 7 201.0694 274437.8 1 202.0777 60657584 223 203.0855 122345448 451 204.0934 29039594 107 205.1012 8449077 31 215.0856 16302742 60 216.0934 7662686 28 217.1012 50380212 185 218.109 9257085 34 229.1015 282803.5 1 231.1168 852727.8 3 //