MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Athens_Univ-AU273503

Duloxetine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU273503
RECORD_TITLE: Duloxetine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.883 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$FOCUSED_ION: BASE_PEAK 298.1258
MS$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$SPLASH: splash10-05fr-0900000000-21a3fe4cf8b4b181f07b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0259 C7H7S+ 2 123.0263 -2.88
  124.0333 C7H8S+ 2 124.0341 -6.52
  125.0372 C6[13]CH8S+ 1 125.038 -6.23
  129.0675 C10H9+ 1 129.0699 -18.61
  153.0676 C12H9+ 1 153.0699 -14.97
  154.0671 C8H12NS+ 2 154.0685 -9.17
  155.0757 C8H13NS+ 2 155.0763 -4.01
  157.0636 C11H9O+ 1 157.0648 -7.72
  158.0665 C10[13]CH9O+ 1 158.0687 -13.84
  165.0682 C13H9+ 1 165.0699 -10.01
  183.0795 C13H11O+ 2 183.0804 -5.19
  184.0822 C9H14NOS+ 1 184.0791 17.22
  221.0393 C18H5+ 2 221.0386 3.45
  234.1027 C17H14O+ 2 234.1039 -5.3
  239.0515 C15H11OS+ 2 239.0525 -4.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  123.0259 2888 641
  124.0333 4500 999
  125.0372 500 111
  129.0675 720 159
  153.0676 364 80
  154.0671 464 103
  155.0757 1932 428
  157.0636 2548 565
  158.0665 312 69
  165.0682 516 114
  183.0795 2056 456
  184.0822 600 133
  221.0393 452 100
  234.1027 308 68
  239.0515 1036 229
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo