MassBank Record: AU150002

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Sertraline; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU150002
RECORD_TITLE: Sertraline; 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 1500

CH$NAME: Sertraline CH$NAME: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H17Cl2N CH$EXACT_MASS: 305.0738049 CH$SMILES: CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2 CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: CHEBI 9123 CH$LINK: KEGG C07246 CH$LINK: PUBCHEM CID:68617 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N CH$LINK: CHEMSPIDER 61881 CH$LINK: COMPTOX DTXSID6023577
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 9.2 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$FOCUSED_ION: BASE_PEAK 306.0808 MS$FOCUSED_ION: PRECURSOR_M/Z 306.0811 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$SPLASH: splash10-056r-0980000000-58873180fd0c95a215b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.061 C10H8+ 1 128.0621 -7.9 129.0687 C10H9+ 1 129.0699 -8.84 130.0721 C2H13ClN3O+ 1 130.0742 -15.84 158.9751 C7H5Cl2+ 1 158.9763 -7.66 159.9784 C6[13]CH5Cl2+ 1 159.9797 -8.13 160.9723 C7H5[35]Cl[37]Cl+ 1 160.9734 -6.83 161.9754 C6[13C]CH5[35]Cl[37]Cl+ 1 161.9767 -8.03 196.9909 C10H7Cl2+ 1 196.9919 -5.24 275.0383 C16H13Cl2+ 1 275.0389 -2.01 276.0417 C15[13]CH13Cl2+ 1 276.0428 -3.97 277.0353 C16H8ClN3+ 2 277.0401 -17.54 278.0381 C14H12Cl2N2+ 2 278.0372 3.32 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 128.061 7008 15 129.0687 95792 210 130.0721 7432 16 158.9751 455412 999 159.9784 23668 52 160.9723 203088 445 161.9754 7036 15 196.9909 5884 13 275.0383 451892 991 276.0417 51976 114 277.0353 245444 538 278.0381 16248 36 //