ACCESSION: MSBNK-Eawag-EA103406
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; 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 1034
CH$NAME: N-Desmethylvenlafaxine
CH$NAME: 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]-1-cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS
149289-30-5
CH$LINK: PUBCHEM
CID:3501942
CH$LINK: INCHIKEY
MKAFOJAJJMUXLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2741972
CH$LINK: COMPTOX
DTXSID20881050
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1967
MS$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: splash10-00di-2900000000-30ee69f8c1dacca9f5f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.69
69.0701 C5H9+ 1 69.0699 3.96
77.0383 C6H5+ 1 77.0386 -3.2
79.0543 C6H7+ 1 79.0542 0.42
81.0699 C6H9+ 1 81.0699 -0.21
91.0543 C7H7+ 1 91.0542 0.59
93.07 C7H9+ 1 93.0699 1.22
105.0695 C8H9+ 1 105.0699 -3.2
107.0857 C8H11+ 1 107.0855 1.52
115.0538 C9H7+ 1 115.0542 -3.88
117.0697 C9H9+ 1 117.0699 -1.25
119.0606 C7H7N2+ 1 119.0604 2.31
119.0856 C9H11+ 1 119.0855 0.53
121.0649 C8H9O+ 1 121.0648 0.73
132.057 C9H8O+ 1 132.057 0.56
135.0804 C9H11O+ 1 135.0804 -0.38
145.0647 C10H9O+ 1 145.0648 -0.42
147.0805 C10H11O+ 1 147.0804 0.33
149.0839 C9H11NO+ 1 149.0835 2.38
155.0853 C12H11+ 1 155.0855 -1.27
158.0725 C11H10O+ 1 158.0726 -0.61
159.0806 C11H11O+ 1 159.0804 1.12
161.0967 C11H13O+ 1 161.0961 3.96
173.0962 C12H13O+ 1 173.0961 0.8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
67.0543 23398.4 14
69.0701 22636.8 13
77.0383 29255.8 17
79.0543 90444.8 55
81.0699 137221 84
91.0543 356201.7 219
93.07 52362.9 32
105.0695 20060 12
107.0857 37555.9 23
115.0538 20822.1 12
117.0697 53647 32
119.0606 23550.1 14
119.0856 31354.2 19
121.0649 1624801.7 999
132.057 98835.2 60
135.0804 109225.4 67
145.0647 31651.9 19
147.0805 634292.6 389
149.0839 50581 31
155.0853 16652 10
158.0725 95019.4 58
159.0806 149526.9 91
161.0967 20957.9 12
173.0962 172099.3 105
//
