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
//