MassBank Record: AU156602

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Norsertraline; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU156602
RECORD_TITLE: Norsertraline; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1566

CH$NAME: Norsertraline CH$NAME: Desmethylsertraline CH$NAME: (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H15Cl2N CH$EXACT_MASS: 291.0581548 CH$SMILES: N[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 CH$IUPAC: InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1 CH$LINK: CAS 87857-41-8 CH$LINK: PUBCHEM CID:114743 CH$LINK: INCHIKEY SRPXSILJHWNFMK-ZBEGNZNMSA-N CH$LINK: CHEMSPIDER 102729 CH$LINK: COMPTOX DTXSID60236666
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1117 MS$FOCUSED_ION: PRECURSOR_M/Z 292.0654 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-056r-0940000000-f6f0d930307a11073262 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.061 C10H8+ 1 128.0621 -7.88 129.0692 C10H9+ 1 129.0699 -4.95 130.0732 C2H13ClN3O+ 1 130.0742 -7.65 158.9753 C7H5Cl2+ 1 158.9763 -5.87 159.9786 C6[13]CH5Cl2+ 1 159.9797 -6.88 160.9724 C7H5[37]Cl[35]Cl+ 1 160.9734 -6.21 161.9764 C6[13]CH5[37]Cl[35]Cl+ 1 161.9767 -1.85 196.9928 C10H7Cl2+ 1 196.9919 4.25 275.0381 C16H13Cl2+ 1 275.0389 -2.86 276.0417 C15[13]CH13Cl2+ 1 276.0428 -3.85 277.0349 C16H13[37]Cl[35]Cl+ 1 277.0361 -4.33 278.0385 C15[13]CH13[37]Cl[35]Cl+ 1 278.0394 -3.24 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 128.061 596 28 129.0692 4772 227 130.0732 636 30 158.9753 21044 999 159.9786 1256 60 160.9724 11152 529 161.9764 464 22 196.9928 340 16 275.0381 12048 572 276.0417 1656 79 277.0349 5720 272 278.0385 748 36 //