MassBank Record: AU150003

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Sertraline; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU150003
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 9.1 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$FOCUSED_ION: BASE_PEAK 306.0806 MS$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$SPLASH: splash10-0bt9-0900000000-35c397f9293e114f3234 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0689 C10H9+ 1 129.0699 -7.62 130.0721 C2H13ClN3O+ 1 130.0742 -16.04 158.9751 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 -8.03 196.9903 C10H7Cl2+ 1 196.9919 -8.09 197.9942 C9[13]CH7Cl2+ 1 197.9953 -5.56 198.9875 C10H7[35]Cl[37]Cl+ 1 198.9891 -8.04 199.9898 C9[13]CH7[35]Cl[37]Cl+ 1 199.9924 -13 275.0383 C16H13Cl2+ 1 275.0389 -2.01 276.0417 C15[13]CH13Cl2+ 1 276.0428 -3.97 277.0353 C16H8ClN3+ 2 277.0401 -17.54 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 129.0689 140100 170 130.0721 10432 13 158.9751 825056 999 159.9784 50148 61 160.9723 511052 619 161.9754 15844 19 196.9903 9972 12 197.9942 1132 1 198.9879 5720 7 199.9898 324 1 275.0383 27492 33 276.0417 4440 5 277.0353 16768 20 //