ACCESSION: MSBNK-Athens_Univ-AU201704
RECORD_TITLE: N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$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: splash10-001i-0900000000-71e0dd0536493974cab3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -1.48
116.0587 C4H8N2O2+ 1 116.058 5.95
117.0689 C9H9+ 1 117.0699 -8.57
121.0639 C8H9O+ 1 121.0648 -7.55
127.0542 C10H7+ 1 127.0542 0.07
128.06 C10H8+ 1 128.0621 -15.69
129.0693 C10H9+ 1 129.0699 -4.6
131.0479 C9H7O+ 1 131.0491 -9.68
131.0846 C10H11+ 1 131.0855 -7.26
132.0532 C4H8N2O3+ 2 132.0529 1.91
133.0639 C9H9O+ 1 133.0648 -6.89
134.0668 C4H10N2O3+ 1 134.0686 -13.72
135.0671 C8H9NO+ 1 135.0679 -5.66
136.0708 C3H10N3O3+ 1 136.0717 -6.5
141.0692 C11H9+ 1 141.0699 -4.48
142.0731 C6H10N2O2+ 1 142.0737 -4.33
144.0556 C10H8O+ 1 144.057 -9.78
145.0633 C10H9O+ 1 145.0648 -10.31
146.0665 C5H10N2O3+ 1 146.0686 -14.12
147.0782 C10H11O+ 1 147.0804 -15.35
148.0739 C9H10NO+ 1 148.0757 -12.1
149.0825 C9H11NO+ 1 149.0835 -6.49
150.09 C9H12NO+ 1 150.0913 -8.67
155.0588 C7H9NO3+ 2 155.0577 7.12
158.071 C11H10O+ 1 158.0726 -10.16
159.0788 C11H11O+ 1 159.0804 -10.41
160.0833 C6H12N2O3+ 1 160.0842 -5.81
169.0744 C8H11NO3+ 2 169.0733 6.09
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
115.0541 1752 88
116.0587 488 24
117.0689 408 20
121.0639 1304 65
127.0542 572 28
128.06 316 15
129.0693 436 21
131.0479 2080 104
131.0846 2340 117
132.0532 408 20
133.0639 19884 999
134.0668 1812 91
135.0671 2924 146
136.0708 460 23
141.0692 2288 114
142.0731 328 16
144.0556 3768 189
145.0633 6060 304
146.0665 552 27
147.0782 1252 62
148.0739 332 16
149.0825 1468 73
150.09 1164 58
155.0588 1080 54
158.071 468 23
159.0788 6364 319
160.0833 948 47
169.0744 1156 58
//
