MassBank Record: SM850903



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


ACCESSION: SM850903
RECORD_TITLE: Duloxetine; 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 8509

CH$NAME: Duloxetine CH$NAME: (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H19NOS CH$EXACT_MASS: 297.11874 CH$SMILES: CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 CH$LINK: CAS 136434-34-9 CH$LINK: CHEBI 36795 CH$LINK: KEGG D07880 CH$LINK: PUBCHEM CID:60835 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-KRWDZBQOSA-N CH$LINK: CHEMSPIDER 54822
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.896 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.1257 MS$FOCUSED_ION: PRECURSOR_M/Z 298.126 MS$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: splash10-0002-0590000000-894e0be7451e63140e89 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 97.0107 C5H5S+ 1 97.0106 0.08 123.0263 C7H7S+ 1 123.0263 0.41 124.0341 C7H8S+ 1 124.0341 -0.57 129.0698 C10H9+ 1 129.0699 -0.54 154.0687 C8H12NS+ 1 154.0685 1.27 155.0858 C12H11+ 1 155.0855 1.46 157.0649 C11H9O+ 1 157.0648 0.66 165.0696 C13H9+ 1 165.0699 -1.85 183.0805 C13H11O+ 1 183.0804 0.31 239.0524 C15H11OS+ 1 239.0525 -0.64 267.0836 C17H15OS+ 1 267.0838 -0.8 298.1262 C18H20NOS+ 1 298.126 0.7 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 97.0107 208272.2 40 123.0263 640954.5 124 124.0341 275407.2 53 129.0698 198772.6 38 154.0687 580497.1 112 155.0858 349246.1 67 157.0649 662022.8 128 165.0696 77542.2 15 183.0805 921504.9 178 239.0524 96508.6 18 267.0836 409957.4 79 298.1262 5150466 999 //