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MassBank Record: MSBNK-Athens_Univ-AU273506

Duloxetine; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.3 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU273506
RECORD_TITLE: Duloxetine; LC-ESI-QTOF; MS2; CE: Ramp 21.5-32.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.5-32.3 eV
AC$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 7.862 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$SPLASH: splash10-05fr-0910000000-d26cbb282a351b3e0390
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0258 C7H7S+ 2 123.0263 -4.31
  124.0337 C7H8S+ 2 124.0341 -3.27
  125.0365 C6[13]CH8S+ 1 125.038 -12.24
  128.0609 C10H8+ 1 128.0621 -8.64
  129.0688 C10H9+ 1 129.0699 -7.97
  145.0634 C10H9O+ 1 145.0648 -9.53
  154.0691 C8H12NS+ 1 154.0685 4.08
  155.0757 C8H13NS+ 2 155.0763 -4.21
  156.0798 C7[13]CH13NS+ 1 156.0802 -2.5
  157.0644 C11H9O+ 2 157.0648 -2.43
  165.0688 C13H9+ 1 165.0699 -6.31
  183.0794 C13H11O+ 2 183.0804 -5.71
  184.0824 C12[13]CH11O+ 1 184.0843 -10.64
  221.0416 C15H9S+ 2 221.0419 -1.65
  234.1021 C17H14O+ 2 234.1039 -7.77
  239.0533 C15H11OS+ 2 239.0525 3.16
  267.0827 C17H15OS+ 1 267.0838 -4.31
  298.125 C18H20NOS+ 1 298.126 -3.55
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  123.0258 2008 344
  124.0337 5816 999
  125.0365 424 72
  128.0609 336 57
  129.0688 528 90
  145.0634 308 52
  154.0691 524 90
  155.0757 3416 586
  156.0798 468 80
  157.0644 2316 397
  165.0688 404 69
  183.0794 2572 441
  184.0824 520 89
  221.0416 336 57
  234.1021 348 59
  239.0533 1244 213
  267.0827 588 100
  298.125 648 111
//

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