ACCESSION: MSBNK-Athens_Univ-AU156604
RECORD_TITLE: Norsertraline; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.3 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$SPLASH: splash10-0bt9-0900000000-45c9868eb684bdfcb224
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9992 C7H4Cl+ 1 122.9996 -3.44
  124.0046 C7H5Cl+ 1 124.0074 -22.55
  127.0542 C10H7+ 1 127.0542 -0.27
  128.0608 C10H8+ 1 128.0621 -9.78
  129.0686 C10H9+ 1 129.0699 -9.57
  130.0745 C2H13ClN3O+ 1 130.0742 2.46
  132.9593 C5H3Cl2+ 1 132.9606 -10.26
  155.0594 C9H12Cl+ 1 155.0622 -17.94
  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
  205.1007 C16H13+ 1 205.1012 -2.46
  225.0466 C15H10Cl+ 1 225.0466 0.29
  240.0692 C16H13Cl+ 1 240.07 -3.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  122.9992 1616 61
  124.0046 648 24
  127.0542 352 13
  128.0608 2556 96
  129.0686 3908 147
  130.0745 420 15
  132.9593 416 15
  155.0594 604 22
  158.9753 26396 999
  159.9786 2052 78
  160.9724 14496 549
  161.9764 612 23
  205.1007 960 36
  225.0466 500 18
  240.0692 352 13
//