ACCESSION: MSBNK-Athens_Univ-AU156602
RECORD_TITLE: Norsertraline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.3 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$FOCUSED_ION: BASE_PEAK 150.1117
MS$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$SPLASH: splash10-056r-0940000000-f6f0d930307a11073262
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.061 C10H8+ 1 128.0621 -7.88
  129.0692 C10H9+ 1 129.0699 -4.95
  130.0732 C2H13ClN3O+ 1 130.0742 -7.65
  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
  196.9928 C10H7Cl2+ 1 196.9919 4.25
  275.0381 C16H13Cl2+ 1 275.0389 -2.86
  276.0417 C15[13]CH13Cl2+ 1 276.0428 -3.85
  277.0349 C16H13[37]Cl[35]Cl+ 1 277.0361 -4.33
  278.0385 C15[13]CH13[37]Cl[35]Cl+ 1 278.0394 -3.24
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  128.061 596 28
  129.0692 4772 227
  130.0732 636 30
  158.9753 21044 999
  159.9786 1256 60
  160.9724 11152 529
  161.9764 464 22
  196.9928 340 16
  275.0381 12048 572
  276.0417 1656 79
  277.0349 5720 272
  278.0385 748 36
//