ACCESSION: MSBNK-Athens_Univ-AU202105
RECORD_TITLE: O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2021
CH$NAME: O-Desvenlafaxine
CH$NAME: Desvenlafaxine
CH$NAME: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885290
CH$SMILES: CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS
93413-62-8
CH$LINK: CHEBI
83527
CH$LINK: KEGG
D07793
CH$LINK: PUBCHEM
CID:125017
CH$LINK: INCHIKEY
KYYIDSXMWOZKMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
111300
CH$LINK: COMPTOX
DTXSID40869118
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$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 264.1959
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001m-0900000000-7515704132219cf15c78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0502 C7H7O+ 1 107.0491 9.6
115.0539 C9H7+ 1 115.0542 -3.08
116.0608 C9H8+ 1 116.0621 -11.08
117.0694 C9H9+ 1 117.0699 -4.37
120.0561 C8H8O+ 1 120.057 -7.16
121.0638 C8H9O+ 1 121.0648 -7.9
127.0538 C10H7+ 1 127.0542 -3.69
128.0614 C10H8+ 1 128.0621 -4.8
129.0691 C10H9+ 1 129.0699 -5.63
131.0484 C9H7O+ 1 131.0491 -6.02
131.0844 C10H11+ 1 131.0855 -8.77
132.0556 C9H8O+ 1 132.057 -10.48
133.0639 C9H9O+ 1 133.0648 -7
134.0674 C4H10N2O3+ 1 134.0686 -9.16
141.0692 C11H9+ 1 141.0699 -4.85
142.0721 C6H10N2O2+ 1 142.0737 -11.16
144.056 C10H8O+ 1 144.057 -6.39
145.0635 C10H9O+ 1 145.0648 -8.94
146.0677 C5H10N2O3+ 1 146.0686 -6.23
147.0791 C10H11O+ 1 147.0804 -8.87
148.0759 C9H10NO+ 1 148.0757 1.15
149.0822 C9H11NO+ 1 149.0835 -8.77
150.0875 C4H12N3O3+ 1 150.0873 0.96
153.0694 C12H9+ 1 153.0699 -2.95
155.0595 C10H7N2+ 2 155.0604 -5.7
157.063 C11H9O+ 1 157.0648 -11.27
158.0713 C11H10O+ 1 158.0726 -8.48
159.0795 C11H11O+ 1 159.0804 -6.03
160.0843 C6H12N2O3+ 2 160.0842 0.1
162.0908 C10H12NO+ 1 162.0913 -3.53
163.0982 C10H13NO+ 1 163.0992 -5.7
164.1048 C10H14NO+ 1 164.107 -13.26
169.0742 C8H11NO3+ 2 169.0733 5.26
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
107.0502 360 21
115.0539 5352 314
116.0608 1344 78
117.0694 936 54
120.0561 508 29
121.0638 2084 122
127.0538 2700 158
128.0614 736 43
129.0691 1128 66
131.0484 4068 238
131.0844 1896 111
132.0556 1612 94
133.0639 17012 999
134.0674 2148 126
141.0692 3696 217
142.0721 512 30
144.056 7656 449
145.0635 7984 468
146.0677 780 45
147.0791 1056 62
148.0759 636 37
149.0822 3276 192
150.0875 456 26
153.0694 552 32
155.0595 2620 153
157.063 1088 63
158.0713 420 24
159.0795 5148 302
160.0843 804 47
162.0908 424 24
163.0982 624 36
164.1048 488 28
169.0742 1320 77
//
