MassBank Record: AU156605

Home Search Record Index Data Privacy Imprint


Norsertraline; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU156605
RECORD_TITLE: Norsertraline; LC-ESI-QTOF; MS2; CE: 50 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 50 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 150.1112 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: splash10-0bt9-0900000000-cac93f0820b20de2d09d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.9989 C7H4Cl+ 1 122.9996 -5.44 124.005 C7H5Cl+ 1 124.0074 -19.66 125.0127 C7H6Cl+ 1 125.0153 -20.34 127.0538 C10H7+ 1 127.0542 -3.38 128.0609 C10H8+ 1 128.0621 -9.2 129.0686 C10H9+ 1 129.0699 -9.8 132.9597 C5H3Cl2+ 1 132.9606 -7.04 145.0634 C7H12ClN+ 1 145.0653 -12.87 155.0591 C9H12Cl+ 1 155.0622 -19.77 158.9753 C7H5Cl2+ 1 158.9763 -5.87 159.9786 C6[13]CH5Cl2+ 1 159.9797 -6.88 160.9724 C7H5[37]Cl[35]Cl+ 1 160.9734 -6.21 161.9764 C6[13]CH5[37]Cl[35]Cl+ 1 161.9767 -1.85 162.0232 C10H7Cl+ 1 162.0231 0.58 189.0672 C15H9+ 1 189.0699 -14.39 190.0772 C15H10+ 1 190.0777 -2.52 205.0993 C16H13+ 1 205.1012 -9.16 225.0445 C15H10Cl+ 1 225.0466 -9.33 227.042 C12H13Cl2+ 1 227.0389 13.68 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 122.9989 3392 184 124.005 1096 59 125.0127 356 19 127.0538 420 22 128.0609 3156 171 129.0686 2328 126 132.9597 732 39 145.0634 624 34 155.0591 516 28 158.9753 19500 999 159.9786 1628 83 160.9724 10348 530 161.9764 848 43 162.0232 508 27 189.0672 324 17 190.0772 304 16 205.0993 524 28 225.0445 620 33 227.042 356 19 //