ACCESSION: MSBNK-Eawag-EA105307
RECORD_TITLE: O-desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-0a4i-9800000000-4b30d7e9d71dab81d9d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.1
77.0386 C6H5+ 1 77.0386 0.69
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 0.53
91.0542 C7H7+ 1 91.0542 -0.18
103.0543 C8H7+ 1 103.0542 0.52
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.18
115.0543 C9H7+ 1 115.0542 0.72
117.07 C9H9+ 1 117.0699 1.22
121.0649 C8H9O+ 1 121.0648 0.98
131.049 C9H7O+ 1 131.0491 -0.7
131.0852 C10H11+ 1 131.0855 -2.42
133.0648 C9H9O+ 1 133.0648 -0.24
141.0696 C11H9+ 1 141.0699 -2.17
144.0568 C10H8O+ 1 144.057 -1.08
145.065 C10H9O+ 1 145.0648 1.23
149.0832 C9H11NO+ 1 149.0835 -1.78
155.06 C10H7N2+ 1 155.0604 -2.29
159.0803 C11H11O+ 1 159.0804 -1.01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
58.0651 2155667.9 999
77.0386 28952 13
79.0542 159338.4 73
81.0699 178385.7 82
91.0542 43778.2 20
103.0543 25237 11
105.0699 239256.9 110
107.0492 1412165.6 654
115.0543 26299.2 12
117.07 19034.7 8
121.0649 50195.6 23
131.049 28928.6 13
131.0852 24399 11
133.0648 313356.3 145
141.0696 32009.7 14
144.0568 50202.8 23
145.065 82152.2 38
149.0832 28521.3 13
155.06 25134.2 11
159.0803 67637.1 31
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