ACCESSION: MSBNK-Athens_Univ-AU201705
RECORD_TITLE: N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 50 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 2017
CH$NAME: N,O-Didesvenlafaxine
CH$NAME: 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23NO2
CH$EXACT_MASS: 249.1728790
CH$SMILES: CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
CH$LINK: CAS
135308-74-6
CH$LINK: CHEBI
83529
CH$LINK: PUBCHEM
CID:3451347
CH$LINK: INCHIKEY
MMSWXJSQCAEDLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2693701
CH$LINK: COMPTOX
DTXSID10891441
AC$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 250.1798
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: splash10-001l-0900000000-128aee8e6952b29a0c04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -6.84
116.0606 C9H8+ 1 116.0621 -12.68
117.0683 C9H9+ 1 117.0699 -13.82
120.0428 C7H6NO+ 1 120.0444 -13.07
121.0638 C8H9O+ 1 121.0648 -8.02
127.0533 C10H7+ 1 127.0542 -7.03
128.0603 C10H8+ 1 128.0621 -13.73
129.0679 C10H9+ 1 129.0699 -15.31
131.0485 C9H7O+ 1 131.0491 -5.22
131.0843 C10H11+ 1 131.0855 -9.51
132.0557 C9H8O+ 1 132.057 -9.89
133.064 C9H9O+ 1 133.0648 -6.18
134.0598 C8H8NO+ 1 134.06 -1.55
135.0664 C8H9NO+ 1 135.0679 -10.78
141.0692 C11H9+ 1 141.0699 -4.66
144.0559 C10H8O+ 1 144.057 -7.07
145.0636 C10H9O+ 1 145.0648 -8.17
146.0676 C5H10N2O3+ 1 146.0686 -6.94
147.0787 C10H11O+ 1 147.0804 -11.64
148.0749 C9H10NO+ 1 148.0757 -5.36
149.0814 C9H11NO+ 1 149.0835 -14.12
153.0695 C12H9+ 1 153.0699 -2.38
155.0601 C10H7N2+ 2 155.0604 -2.03
157.0637 C11H9O+ 1 157.0648 -7.11
158.073 C11H10O+ 1 158.0726 2.24
159.0794 C11H11O+ 1 159.0804 -6.57
169.0752 C11H9N2+ 2 169.076 -4.73
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
115.0534 3564 473
116.0606 548 72
117.0683 600 79
120.0428 352 46
121.0638 856 113
127.0533 1252 166
128.0603 988 131
129.0679 568 75
131.0485 2276 302
131.0843 964 128
132.0557 1060 140
133.064 7512 999
134.0598 1140 151
135.0664 2216 294
141.0692 2260 300
144.0559 3892 517
145.0636 3072 408
146.0676 400 53
147.0787 432 57
148.0749 332 44
149.0814 484 64
153.0695 344 45
155.0601 1132 150
157.0637 616 81
158.073 520 69
159.0794 1356 180
169.0752 584 77
//
