ACCESSION: MSBNK-Athens_Univ-AU273501
RECORD_TITLE: Duloxetine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2735

CH$NAME: Duloxetine
CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine
CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉NOS
CH$EXACT_MASS: 297.1187352
CH$SMILES: CNCCC(OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1
CH$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
CH$LINK: CAS 116539-58-3
CH$LINK: CHEBI 36796
CH$LINK: PUBCHEM CID:122252
CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 109024

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.852 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$FOCUSED_ION: BASE_PEAK 298.1257
MS$FOCUSED_ION: PRECURSOR_M/Z 298.126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0f6t-0890000000-a0c86c80bf3897db2e61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0346 C7H8S+ 1 124.0341 3.52
  154.0671 C8H12NS+ 2 154.0685 -9.12
  155.0711 C7[13]CH12NS+ 1 155.0724 -8.54
  156.0633 C8H12N[34]S+ 1 156.0648 -10.19
  157.0682 C8H13OS+ 2 157.0682 0.31
  183.0793 C13H11O+ 2 183.0804 -6.49
  188.1057 C12H14NO+ 2 188.107 -6.69
  267.0819 C17H15OS+ 1 267.0838 -6.99
  268.0828 C16[13]CH15OS+ 1 268.0877 -18.37
  298.1257 C18H20NOS+ 1 298.126 -1.2
  299.1288 C17[13]CH20NOS+ 1 299.1299 -3.8
  300.1232 C18H20NO[34]S+ 1 300.1224 2.68
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  124.0346 320 7
  154.0671 43404 997
  155.0711 5440 125
  156.0633 1972 45
  157.0682 320 7
  183.0793 404 9
  188.1057 776 17
  267.0819 1360 31
  268.0828 344 7
  298.1257 43472 999
  299.1288 8812 202
  300.1232 2068 47
//