ACCESSION: MSBNK-Athens_Univ-AU150004
RECORD_TITLE: Sertraline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.1 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$FOCUSED_ION: BASE_PEAK 306.0814
MS$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$SPLASH: splash10-0a4i-0900000000-569e7b0694b3ef81cf90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9991 C7H4Cl+ 1 122.9996 -4.22
  128.061 C10H8+ 1 128.0621 -7.9
  129.0687 C10H9+ 1 129.0699 -8.84
  130.0726 C2H13ClN3O+ 1 130.0742 -12.1
  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
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  122.9991 28900 30
  128.061 46688 48
  129.0687 112920 117
  130.0726 8680 9
  158.9751 964096 999
  159.9784 49360 51
  160.9723 471748 489
  161.9754 15720 16
//