ACCESSION: MSBNK-Athens_Univ-AU273504
RECORD_TITLE: Duloxetine; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.876 min
AC$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$SPLASH: splash10-00di-0900000000-eeb1ca3ba9c7fbdc5c5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0253 C7H7S+ 2 123.0263 -7.75
124.0331 C7H8S+ 2 124.0341 -8.38
125.0365 C6[13]CH8S+ 1 125.038 -11.88
127.0533 C10H7+ 1 127.0542 -6.95
128.0602 C10H8+ 1 128.0621 -14.28
129.0683 C10H9+ 1 129.0699 -12.56
153.0677 C12H9+ 1 153.0699 -14.37
155.0759 C11H9N+ 2 155.073 19.02
155.0836 C12H11+ 1 155.0855 -12.15
156.0778 C10[13]CH9N+ 1 156.0769 6.09
157.0636 C11H9O+ 1 157.0648 -7.35
165.0688 C13H9+ 1 165.0699 -6.72
178.0759 C14H10+ 1 178.0777 -9.97
179.0781 C10H13NS+ 1 179.0763 9.88
183.0784 C13H11O+ 1 183.0804 -11.28
206.0694 C15H10O+ 1 206.0726 -15.56
211.0553 C17H7+ 2 211.0542 5.3
221.041 C15H9S+ 2 221.0419 -4.24
239.052 C15H11OS+ 2 239.0525 -2.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
123.0253 4380 752
124.0331 5816 999
125.0365 432 74
127.0533 348 59
128.0602 672 115
129.0683 1420 243
153.0677 444 76
155.0759 1756 301
155.0836 1368 234
156.0778 320 54
157.0636 1904 327
165.0688 660 113
178.0759 808 138
179.0781 312 53
183.0784 520 89
206.0694 360 61
211.0553 540 92
221.041 640 109
239.052 572 98
//
