ACCESSION: MSBNK-Athens_Univ-AU202104
RECORD_TITLE: O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$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 264.1958
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: splash10-001i-0900000000-d0fa1892dfaae0510ee8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0484 C7H7O+ 1 107.0491 -6.5
115.054 C9H7+ 1 115.0542 -2.07
116.0615 C9H8+ 1 116.0621 -4.83
117.0692 C9H9+ 1 117.0699 -5.75
119.0487 C8H7O+ 1 119.0491 -3.85
121.0639 C8H9O+ 1 121.0648 -7.39
127.0533 C10H7+ 1 127.0542 -7.26
128.0619 C10H8+ 1 128.0621 -1.33
129.0687 C10H9+ 1 129.0699 -9.49
131.0487 C9H7O+ 1 131.0491 -3.53
131.085 C10H11+ 1 131.0855 -3.92
132.0532 C4H8N2O3+ 2 132.0529 1.74
132.0869 C5H12N2O2+ 1 132.0893 -18.76
133.064 C9H9O+ 1 133.0648 -5.89
134.0671 C4H10N2O3+ 1 134.0686 -11.47
135.0742 C4H11N2O3+ 1 135.0764 -16.39
141.0686 C11H9+ 1 141.0699 -8.85
142.0724 C6H10N2O2+ 1 142.0737 -8.91
144.0557 C10H8O+ 1 144.057 -9.01
145.0637 C10H9O+ 1 145.0648 -7.86
146.0682 C5H10N2O3+ 1 146.0686 -2.36
147.0788 C10H11O+ 1 147.0804 -11.1
148.0767 C9H10NO+ 1 148.0757 7
149.0823 C9H11NO+ 1 149.0835 -8.19
150.0868 C4H12N3O3+ 1 150.0873 -3.6
152.1427 C10H18N+ 1 152.1434 -4.3
155.0595 C10H7N2+ 2 155.0604 -5.39
155.0853 C12H11+ 1 155.0855 -1.76
156.0639 C7H10NO3+ 1 156.0655 -10.27
157.0627 C11H9O+ 1 157.0648 -13.23
158.0701 C11H10O+ 1 158.0726 -15.84
159.0795 C11H11O+ 1 159.0804 -5.96
160.0832 C6H12N2O3+ 1 160.0842 -6.33
162.0909 C10H12NO+ 1 162.0913 -2.72
163.0979 C10H13NO+ 1 163.0992 -7.91
164.1057 C10H14NO+ 1 164.107 -7.83
165.108 C5H15N3O3+ 1 165.1108 -17
168.0923 C13H12+ 1 168.0934 -6.26
169.0748 C11H9N2+ 2 169.076 -7.16
170.0789 C8H12NO3+ 1 170.0812 -13.27
172.0869 C12H12O+ 1 172.0883 -7.72
173.0951 C12H13O+ 1 173.0961 -5.6
183.115 C14H15+ 1 183.1168 -10.12
201.1258 C14H17O+ 1 201.1274 -7.8
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
107.0484 704 14
115.054 2952 61
116.0615 700 14
117.0692 836 17
119.0487 512 10
121.0639 3236 67
127.0533 1024 21
128.0619 332 6
129.0687 1204 25
131.0487 4040 84
131.085 3448 72
132.0532 728 15
132.0869 536 11
133.064 47752 999
134.0671 4760 99
135.0742 416 8
141.0686 3792 79
142.0724 460 9
144.0557 6784 141
145.0637 15536 325
146.0682 1988 41
147.0788 2432 50
148.0767 468 9
149.0823 4904 102
150.0868 412 8
152.1427 656 13
155.0595 2252 47
155.0853 936 19
156.0639 308 6
157.0627 996 20
158.0701 692 14
159.0795 17288 361
160.0832 2184 45
162.0909 364 7
163.0979 3732 78
164.1057 2344 49
165.108 460 9
168.0923 324 6
169.0748 1928 40
170.0789 412 8
172.0869 468 9
173.0951 932 19
183.115 528 11
201.1258 724 15
//
