ACCESSION: MSBNK-Athens_Univ-AU156603
RECORD_TITLE: Norsertraline; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.1113
MS$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$SPLASH: splash10-0bt9-0900000000-35a42826e5703dbe1a76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.999 C7H4Cl+ 1 122.9996 -4.83
  124.0051 C7H5Cl+ 1 124.0074 -18.58
  128.0613 C10H8+ 1 128.0621 -5.5
  129.0687 C10H9+ 1 129.0699 -9.4
  130.073 C2H13ClN3O+ 1 130.0742 -8.77
  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
  196.9901 C10H7Cl2+ 1 196.9919 -9.36
  240.0698 C16H13Cl+ 1 240.07 -0.96
  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
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122.999 560 20
  124.0051 316 11
  128.0613 1320 47
  129.0687 5628 202
  130.073 472 17
  158.9753 27792 999
  159.9786 1984 71
  160.9724 15884 571
  161.9764 776 28
  196.9901 488 18
  240.0698 692 25
  275.0381 564 20
  276.0417 84 3
  277.0349 288 10
//