ACCESSION: MSBNK-Athens_Univ-AU201602
RECORD_TITLE: N,N-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2016
CH$NAME: N,N-Didesvenlafaxine
CH$NAME: Dinorvenlafaxine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23NO2
CH$EXACT_MASS: 249.1728790
CH$SMILES: COC1=CC=C(C=C1)C(CN)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
CH$LINK: CAS
93413-77-5
CH$LINK: CHEBI
83446
CH$LINK: PUBCHEM
CID:9795857
CH$LINK: INCHIKEY
SUQHIQRIIBKNOR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7971623
CH$LINK: COMPTOX
DTXSID50891440
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$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 250.1797
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$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: splash10-01b9-0980000000-aa59c44a769c755e4db1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0639 C8H9O+ 1 121.0648 -7.34
122.0671 C7[13]CH9O+ 1 122.0682 -9.01
124.1112 C8H14N+ 1 124.1121 -6.73
131.0478 C9H7O+ 1 131.0491 -10.36
132.0564 C9H8O+ 1 132.057 -4
135.0794 C9H11O+ 1 135.0804 -7.69
147.0792 C10H11O+ 1 147.0804 -8.49
148.0827 C9[13]CH11O+ 1 148.0838 -7.43
150.0916 C9H12NO+ 1 150.0913 1.88
159.0789 C11H11O+ 1 159.0804 -9.43
160.0834 C6H12N2O3+ 1 160.0842 -5.34
161.0949 C11H13O+ 1 161.0961 -7.3
173.0946 C12H13O+ 1 173.0961 -8.82
174.098 C11[13]CH13O+ 1 174.0994 -8.04
183.1148 C14H15+ 1 183.1168 -11.13
187.1106 C13H15O+ 1 187.1117 -6.02
201.1253 C14H17O+ 1 201.1274 -10.26
203.1422 C14H19O+ 1 203.143 -3.94
204.1443 C9H20N2O3+ 1 204.1468 -12.68
215.1421 C15H19O+ 1 215.143 -4.15
216.1453 C14[13]CH19O+ 1 216.1464 -5.09
217.1492 C14H19NO+ 1 217.1461 14.38
232.1693 C15H22NO+ 1 232.1696 -1.41
233.1712 C14[13]CH22NO+ 1 233.1729 -7.29
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
121.0639 23732 422
122.0671 3088 54
124.1112 428 7
131.0478 964 17
132.0564 1028 18
135.0794 1976 35
147.0792 26544 472
148.0827 2080 37
150.0916 544 9
159.0789 5360 95
160.0834 840 14
161.0949 388 6
173.0946 10724 190
174.098 1232 21
183.1148 1004 17
187.1106 800 14
201.1253 896 15
203.1422 3196 56
204.1443 360 6
215.1421 56156 999
216.1453 6576 116
217.1492 892 15
232.1693 4192 74
233.1712 640 11
//
