ACCESSION: MSBNK-Athens_Univ-AU202102
RECORD_TITLE: O-Desvenlafaxine; LC-ESI-QTOF; MS2; CE: 20 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 20 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 264.1957
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: splash10-0002-0290000000-422a5daa0d4bf51308ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0639 C8H9O+ 1 121.0648 -7.28
131.048 C9H7O+ 1 131.0491 -8.86
133.0638 C9H9O+ 1 133.0648 -7.42
134.0673 C8[13]CH9O+ 1 134.0682 -6.71
145.0634 C10H9O+ 1 145.0648 -9.79
146.0668 C9[13]CH9O+ 1 146.0682 -9.58
147.0791 C10H11O+ 1 147.0804 -8.95
152.1427 C10H18N+ 1 152.1434 -4.13
159.079 C11H11O+ 1 159.0804 -9.13
160.0827 C10[13]CH11O+ 1 160.0838 -6.87
163.0984 C10H13NO+ 1 163.0992 -4.72
164.1056 C10H14NO+ 1 164.107 -8.34
173.0943 C12H13O+ 1 173.0961 -10.42
201.1266 C14H17O+ 1 201.1274 -3.8
202.1299 C13[13]CH17O+ 1 202.1308 -4.45
246.1848 C16H24NO+ 1 246.1852 -1.76
247.1879 C15[13]CH24NO+ 1 247.1885 -2.43
248.1903 C14[13]C2H24NO+ 1 248.1915 -4.83
264.1955 C16H26NO2+ 1 264.1958 -1.22
265.1992 C15[13]CH26NO2+ 1 265.1991 0.38
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
121.0639 1848 9
131.048 1128 5
133.0638 46624 239
134.0673 4052 20
145.0634 10828 55
146.0668 1292 6
147.0791 1000 5
152.1427 1456 7
159.079 15492 79
160.0827 2448 12
163.0984 1484 7
164.1056 3704 19
173.0943 3080 15
201.1266 80636 414
202.1299 10080 51
246.1848 194400 999
247.1879 28784 147
248.1903 2520 12
264.1955 77600 398
265.1992 11116 57
//
