MassBank Record: AU150006

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Sertraline; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.6 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU150006
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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=CC=CC=C12 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 79559-97-0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.6 eV AC$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 8.741 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$FOCUSED_ION: BASE_PEAK 306.0811 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0bvi-0920000000-8026786d6818f4c354a1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0547 C7H7+ 1 91.0542 4.88 92.058 C6[13]CH7+ 1 92.0581 -1.48 115.055 C9H7+ 1 115.0542 6.79 122.9987 C7H4Cl+ 1 122.9996 -7.07 128.0613 C10H8+ 1 128.0621 -6.04 129.0699 C10H9+ 1 129.0699 -0.12 130.073 C9[13]CH9+ 1 130.0738 -5.87 155.0589 C9H12Cl+ 1 155.0622 -21.54 158.9754 C7H5Cl2+ 1 158.9763 -5.27 159.9788 C6[13]CH5Cl2+ 1 159.9802 -8.84 160.9725 C7H5Cl[37]Cl+ 1 160.9739 -8.65 196.9915 C10H7Cl2+ 1 196.9919 -1.94 198.9888 C10H7Cl[37]Cl+ 1 198.9895 -3.49 205.1002 C16H13+ 1 205.1012 -4.91 240.0694 C16H13Cl+ 1 240.07 -2.75 275.0391 C16H13Cl2+ 1 275.0389 0.76 276.0421 C15[13]CH13Cl2+ 1 276.0428 -2.62 277.0363 C16H13Cl[37]Cl+ 1 277.0365 -0.83 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 91.0547 109432 110 92.058 6096 6 115.055 10060 10 122.9987 7728 7 128.0613 24440 24 129.0699 253560 256 130.073 23276 23 155.0589 5068 5 158.9754 986276 999 159.9788 67656 68 160.9725 513404 520 196.9915 13796 13 198.9888 8260 8 205.1002 5952 6 240.0694 19928 20 275.0391 265012 268 276.0421 60380 61 277.0363 173356 175 //