ACCESSION: MSBNK-Athens_Univ-AU201702
RECORD_TITLE: N,O-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 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 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 250.1796
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: splash10-0f89-0690000000-76320180caa85165ea30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0473 C8H7O+ 1 119.0491 -15.82
121.0643 C8H9O+ 1 121.0648 -4.25
131.0478 C9H7O+ 1 131.0491 -10.08
133.0637 C9H9O+ 1 133.0648 -8.58
134.0678 C8[13]CH9O+ 1 134.0682 -2.98
135.0675 C8H9NO+ 1 135.0679 -2.45
138.1272 C9H16N+ 1 138.1277 -3.48
145.0636 C10H9O+ 1 145.0648 -8.43
146.0671 C5H10N2O3+ 1 146.0686 -10.39
147.0771 C5H11N2O3+ 2 147.0764 4.36
150.0896 C9H12NO+ 1 150.0913 -11.78
159.0789 C11H11O+ 1 159.0804 -9.44
160.0837 C6H12N2O3+ 1 160.0842 -3.61
173.0958 C12H13O+ 1 173.0961 -1.54
183.1155 C14H15+ 1 183.1168 -7.33
201.1264 C14H17O+ 1 201.1274 -5.17
202.1301 C13[13]CH17O+ 1 202.1308 -3.46
203.1321 C12[13]C2H17O+ 1 203.1338 -8.37
232.1687 C15H22NO+ 1 232.1696 -3.76
233.1722 C14[13]CH22NO+ 1 233.1729 -3
234.1782 C13[13]C2H22NO+ 1 234.1758 10.25
250.1794 C15H24NO2+ 1 250.1802 -3.06
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
119.0473 360 11
121.0643 628 19
131.0478 524 16
133.0637 21152 655
134.0678 1628 50
135.0675 464 14
138.1272 624 19
145.0636 5816 180
146.0671 712 22
147.0771 452 13
150.0896 2336 72
159.0789 7264 224
160.0837 948 29
173.0958 1572 48
183.1155 300 9
201.1264 32256 999
202.1301 4784 148
203.1321 324 10
232.1687 18024 558
233.1722 3244 100
234.1782 332 10
250.1794 4760 147
//
