MassBank Record: EQ369202

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Nortriptyline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EQ369202
RECORD_TITLE: Nortriptyline; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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$SPLASH: splash10-06sl-2590000000-be2abd28b2b0f75dd8bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.3 70.0651 C4H8N+ 1 70.0651 -0.51 91.0542 C7H7+ 1 91.0542 -0.07 105.0699 C8H9+ 1 105.0699 0.03 115.0539 C9H7+ 1 115.0542 -2.84 117.0698 C9H9+ 1 117.0699 -0.31 129.0698 C10H9+ 1 129.0699 -0.44 141.0698 C11H9+ 1 141.0699 -0.4 155.0855 C12H11+ 1 155.0855 -0.17 167.0855 C13H11+ 1 167.0855 0.08 178.0777 C14H10+ 1 178.0777 -0.23 179.0855 C14H11+ 1 179.0855 -0.26 191.0855 C15H11+ 1 191.0855 -0.14 192.0933 C15H12+ 1 192.0934 -0.48 193.1012 C15H13+ 1 193.1012 0.38 202.0775 C16H10+ 1 202.0777 -0.95 203.0851 C16H11+ 1 203.0855 -2.1 204.0935 C16H12+ 1 204.0934 0.63 205.1013 C16H13+ 1 205.1012 0.5 207.1169 C16H15+ 1 207.1168 0.45 217.1013 C17H13+ 1 217.1012 0.66 218.109 C17H14+ 1 218.109 0.17 231.117 C18H15+ 1 231.1168 0.62 233.1325 C18H17+ 1 233.1325 0.06 264.1747 C19H22N+ 1 264.1747 0.09 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 55.0542 632443.4 1 70.0651 32309412 67 91.0542 207317856 435 105.0699 184635392 387 115.0539 1666872.2 3 117.0698 168081408 352 129.0698 13801962 28 141.0698 6337366.5 13 155.0855 55957480 117 167.0855 640932.9 1 178.0777 12440219 26 179.0855 16966992 35 191.0855 85040848 178 192.0933 2298506 4 193.1012 5278970.5 11 202.0775 906359 1 203.0851 773082.4 1 204.0935 6472519 13 205.1013 30283088 63 207.1169 9783850 20 217.1013 636372.4 1 218.109 27466052 57 231.117 3812368.5 8 233.1325 476044256 999 264.1747 300717984 631 //