ACCESSION: MSBNK-Athens_Univ-AU156601
RECORD_TITLE: Norsertraline; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.1115
MS$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$SPLASH: splash10-004i-0090000000-0f7279eb07177203d97b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0691 C10H9+ 1 129.0699 -5.82
  158.9755 C7H5Cl2+ 1 158.9763 -5.22
  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$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  129.0691 1184 48
  158.9755 1016 41
  275.0381 24540 999
  276.0417 3644 148
  277.0349 12176 495
  278.0385 1128 45
//