ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 54822
CH$LINK: COMPTOX DTXSID6048385

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//