ACCESSION: MSBNK-Eawag-EA105313
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 1053
CH$NAME: O-desmethylvenlafaxine
CH$NAME: Desvenlafaxine
CH$NAME: 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885
CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS
93413-62-8
CH$LINK: PUBCHEM
CID:125017
CH$LINK: INCHIKEY
KYYIDSXMWOZKMP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
111300
CH$LINK: COMPTOX
DTXSID40869118
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1971
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-9700000000-b50718dbaca8fdae5401
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.25
67.0543 C5H7+ 1 67.0542 0.65
69.0699 C5H9+ 1 69.0699 -0.24
77.0386 C6H5+ 1 77.0386 0.43
79.0542 C6H7+ 1 79.0542 0.04
81.0699 C6H9+ 1 81.0699 0.04
91.0543 C7H7+ 1 91.0542 0.48
103.0542 C8H7+ 1 103.0542 -0.26
105.0699 C8H9+ 1 105.0699 0.03
107.0492 C7H7O+ 1 107.0491 0.36
115.0542 C9H7+ 1 115.0542 -0.49
117.0699 C9H9+ 1 117.0699 0.28
121.0648 C8H9O+ 1 121.0648 0.15
131.0491 C9H7O+ 1 131.0491 -0.39
131.0855 C10H11+ 1 131.0855 -0.59
133.0648 C9H9O+ 1 133.0648 -0.16
141.0699 C11H9+ 1 141.0699 0.17
144.0569 C10H8O+ 1 144.057 -0.25
145.0648 C10H9O+ 1 145.0648 0.06
149.0834 C9H11NO+ 1 149.0835 -0.77
155.0604 C10H7N2+ 1 155.0604 0.16
159.0805 C11H11O+ 1 159.0804 0.12
169.076 C11H9N2+ 1 169.076 -0.15
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0651 1361144.3 999
67.0543 5823.8 4
69.0699 6032.7 4
77.0386 28573.6 20
79.0542 76147.8 55
81.0699 78280.6 57
91.0543 29799.3 21
103.0542 12467.9 9
105.0699 137532.1 100
107.0492 822108.3 603
115.0542 12918.1 9
117.0699 13066.7 9
121.0648 20268 14
131.0491 13901.1 10
131.0855 16486.7 12
133.0648 197586.1 145
141.0699 15004.5 11
144.0569 24406.1 17
145.0648 39594.2 29
149.0834 12172 8
155.0604 12154 8
159.0805 36340.7 26
169.076 12028.8 8
//
