ACCESSION: MSBNK-Athens_Univ-AU201703
RECORD_TITLE: N,O-Didesvenlafaxine; LC-ESI-QTOF; MS2; CE: 30 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 30 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-0900000000-972812599a864da2c2d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0543 C9H7+ 1 115.0542 0.54
117.0688 C9H9+ 1 117.0699 -8.78
119.0485 C8H7O+ 1 119.0491 -5.53
121.0633 C8H9O+ 1 121.0648 -12.08
122.0667 C3H10N2O3+ 1 122.0686 -15.34
131.0479 C9H7O+ 1 131.0491 -9.11
131.0846 C10H11+ 1 131.0855 -6.82
133.0639 C9H9O+ 1 133.0648 -6.81
134.0673 C4H10N2O3+ 1 134.0686 -9.69
135.067 C8H9NO+ 1 135.0679 -6.18
136.0699 C3H10N3O3+ 1 136.0717 -12.91
138.1271 C9H16N+ 1 138.1277 -4.65
141.0681 C11H9+ 1 141.0699 -12.31
144.0562 C10H8O+ 1 144.057 -5.61
145.0636 C10H9O+ 1 145.0648 -8.37
146.068 C5H10N2O3+ 1 146.0686 -3.94
147.0784 C10H11O+ 1 147.0804 -13.61
148.0747 C9H10NO+ 1 148.0757 -6.36
149.0816 C9H11NO+ 1 149.0835 -12.93
150.0901 C9H12NO+ 1 150.0913 -8.57
155.0588 C7H9NO3+ 2 155.0577 6.94
159.079 C11H11O+ 1 159.0804 -9.05
160.0828 C6H12N2O3+ 1 160.0842 -8.93
169.0753 C11H9N2+ 2 169.076 -4.21
173.0945 C12H13O+ 1 173.0961 -9.18
201.1261 C14H17O+ 1 201.1274 -6.55
202.1301 C9H18N2O3+ 2 202.1312 -5.56
232.168 C15H22NO+ 1 232.1696 -6.66
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
115.0543 736 24
117.0688 304 9
119.0485 508 16
121.0633 2024 66
122.0667 360 11
131.0479 1596 52
131.0846 940 30
133.0639 30460 999
134.0673 2708 88
135.067 1596 52
136.0699 404 13
138.1271 480 15
141.0681 1000 32
144.0562 920 30
145.0636 9424 309
146.068 1500 49
147.0784 1320 43
148.0747 300 9
149.0816 764 25
150.0901 2348 77
155.0588 404 13
159.079 11584 379
160.0828 1604 52
169.0753 500 16
173.0945 948 31
201.1261 3988 130
202.1301 572 18
232.168 688 22
//
