MassBank Record: SM862703



 Sertraline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM862703
RECORD_TITLE: Sertraline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8627

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$EXACT_MASS: 305.07380 CH$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 79559-97-0 CH$LINK: CHEBI 9123 CH$LINK: KEGG C07246 CH$LINK: PUBCHEM CID:68617 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N CH$LINK: CHEMSPIDER 61881
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.386 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 306.0807 MS$FOCUSED_ION: PRECURSOR_M/Z 306.0811 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a6r-0950000000-2a9cba59b69c41b10a59 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.34 115.0542 C9H7+ 1 115.0542 -0.19 122.9996 C7H4Cl+ 1 122.9996 -0.35 128.062 C10H8+ 1 128.0621 -0.78 129.0698 C10H9+ 1 129.0699 -0.31 158.9762 C7H5Cl2+ 1 158.9763 -0.24 162.023 C10H7Cl+ 1 162.0231 -0.31 196.9918 C10H7Cl2+ 1 196.9919 -0.44 205.1015 C16H13+ 1 205.1012 1.77 240.0698 C16H13Cl+ 1 240.07 -1 275.0388 C16H13Cl2+ 1 275.0389 -0.33 306.0811 C17H18Cl2N+ 1 306.0811 0.17 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 91.0542 9036443 67 115.0542 1011186.8 7 122.9996 538728.8 4 128.062 790714.7 5 129.0698 27301618 204 158.9762 133051712 999 162.023 505268.1 3 196.9918 1836327.5 13 205.1015 364477.3 2 240.0698 1205941.1 9 275.0388 94485760 709 306.0811 5207787 39 //