MassBank Record: AU156601

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Norsertraline; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU156601
RECORD_TITLE: Norsertraline; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 9.4 min AC$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 150.1115 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: splash10-004i-0090000000-0f7279eb07177203d97b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0691 C10H9+ 1 129.0699 -5.82 158.9755 C7H5Cl2+ 1 158.9763 -5.22 275.0381 C16H13Cl2+ 1 275.0389 -2.86 276.0417 C15[13]CH13Cl2+ 1 276.0428 -3.85 277.0349 C16H13[37]Cl[35]Cl+ 1 277.0361 -4.33 278.0385 C15[13]CH13[37]Cl[35]Cl+ 1 278.0394 -3.24 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 129.0691 1184 48 158.9755 1016 41 275.0381 24540 999 276.0417 3644 148 277.0349 12176 495 278.0385 1128 45 //