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MassBank Record: MSBNK-Athens_Univ-AU273505

Duloxetine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU273505
RECORD_TITLE: Duloxetine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.895 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$FOCUSED_ION: BASE_PEAK 298.1262
MS$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$SPLASH: splash10-00di-0900000000-1810c19023a95317724b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -5.97
  123.0256 C7H7S+ 2 123.0263 -5.76
  124.0329 C7H8S+ 2 124.0341 -10.12
  125.0208 C7H7[34]S+ 1 125.0226 -14.8
  125.0373 C6[13]CH8S+ 1 125.038 -6.18
  127.0533 C10H7+ 1 127.0542 -7.52
  128.0616 C10H8+ 1 128.0621 -3.36
  129.068 C10H9+ 1 129.0699 -14.63
  145.063 C10H9O+ 1 145.0648 -12.27
  152.0608 C12H8+ 1 152.0621 -8.17
  153.0694 C12H9+ 1 153.0699 -3.3
  154.0753 C12H10+ 1 154.0777 -15.38
  155.0827 C12H11+ 1 155.0855 -18.17
  157.0638 C11H9O+ 1 157.0648 -6.11
  165.0695 C13H9+ 2 165.0699 -2.41
  166.0754 C13H10+ 1 166.0777 -14.06
  178.0765 C14H10+ 1 178.0777 -6.76
  179.0812 C14H11+ 1 179.0855 -24.02
  194.0706 C14H10O+ 1 194.0726 -10.51
  215.0865 C17H11+ 2 215.0855 4.6
  221.0425 C15H9S+ 2 221.0419 2.54
  239.0555 C15H11OS+ 1 239.0525 12.35
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.0535 352 56
  123.0256 6244 999
  124.0329 3716 594
  125.0208 348 55
  125.0373 488 78
  127.0533 328 52
  128.0616 832 133
  129.068 1120 179
  145.063 600 95
  152.0608 812 129
  153.0694 760 121
  154.0753 300 47
  155.0827 820 131
  157.0638 328 52
  165.0695 960 153
  166.0754 332 53
  178.0765 1300 207
  179.0812 368 58
  194.0706 340 54
  215.0865 368 58
  221.0425 624 99
  239.0555 316 50
//

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