ACCESSION: MSBNK-Athens_Univ-AU150002
RECORD_TITLE: Sertraline; 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 1500

CH$NAME: Sertraline
CH$NAME: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₇Cl₂N
CH$EXACT_MASS: 305.0738049
CH$SMILES: CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2
CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
CH$LINK: CAS 79617-96-2
CH$LINK: CHEBI 9123
CH$LINK: KEGG C07246
CH$LINK: PUBCHEM CID:68617
CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N
CH$LINK: CHEMSPIDER 61881
CH$LINK: COMPTOX DTXSID6023577

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 9.2 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$FOCUSED_ION: BASE_PEAK 306.0808
MS$FOCUSED_ION: PRECURSOR_M/Z 306.0811
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$SPLASH: splash10-056r-0980000000-58873180fd0c95a215b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.061 C10H8+ 1 128.0621 -7.9
  129.0687 C10H9+ 1 129.0699 -8.84
  130.0721 C2H13ClN3O+ 1 130.0742 -15.84
  158.9751 C7H5Cl2+ 1 158.9763 -7.66
  159.9784 C6[13]CH5Cl2+ 1 159.9797 -8.13
  160.9723 C7H5[35]Cl[37]Cl+ 1 160.9734 -6.83
  161.9754 C6[13C]CH5[35]Cl[37]Cl+ 1 161.9767 -8.03
  196.9909 C10H7Cl2+ 1 196.9919 -5.24
  275.0383 C16H13Cl2+ 1 275.0389 -2.01
  276.0417 C15[13]CH13Cl2+ 1 276.0428 -3.97
  277.0353 C16H8ClN3+ 2 277.0401 -17.54
  278.0381 C14H12Cl2N2+ 2 278.0372 3.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  128.061 7008 15
  129.0687 95792 210
  130.0721 7432 16
  158.9751 455412 999
  159.9784 23668 52
  160.9723 203088 445
  161.9754 7036 15
  196.9909 5884 13
  275.0383 451892 991
  276.0417 51976 114
  277.0353 245444 538
  278.0381 16248 36
//