ACCESSION: MSBNK-Eawag-EA103413
RECORD_TITLE: N-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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-3900000000-43f974edaebb4691f471
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.5
69.0699 C5H9+ 1 69.0699 -0.1
77.0386 C6H5+ 1 77.0386 -0.09
78.0465 C6H6+ 1 78.0464 0.88
79.0542 C6H7+ 1 79.0542 0.04
81.0699 C6H9+ 1 81.0699 0.04
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.36
105.0448 C6H5N2+ 1 105.0447 1.1
105.0698 C8H9+ 1 105.0699 -0.35
107.0491 C7H7O+ 1 107.0491 0.08
107.0855 C8H11+ 1 107.0855 -0.53
115.0542 C9H7+ 1 115.0542 -0.06
117.0699 C9H9+ 1 117.0699 0.03
119.0604 C7H7N2+ 1 119.0604 -0.12
119.0855 C9H11+ 1 119.0855 -0.31
121.0648 C8H9O+ 1 121.0648 0.24
128.062 C10H8+ 1 128.0621 -0.48
129.0698 C10H9+ 1 129.0699 -0.83
130.0775 C10H10+ 1 130.0777 -1.63
131.0491 C9H7O+ 1 131.0491 0.07
132.057 C9H8O+ 1 132.057 0.03
135.0804 C9H11O+ 1 135.0804 -0.53
141.0698 C11H9+ 1 141.0699 -0.26
144.0569 C10H8O+ 1 144.057 -0.32
145.0647 C10H9O+ 1 145.0648 -0.35
146.0724 C10H10O+ 1 146.0726 -1.34
147.0804 C10H11O+ 1 147.0804 -0.15
148.0756 C9H10NO+ 1 148.0757 -0.41
149.0835 C9H11NO+ 1 149.0835 -0.3
155.0861 C12H11+ 1 155.0855 3.89
158.0726 C11H10O+ 1 158.0726 -0.36
159.0804 C11H11O+ 1 159.0804 -0.07
163.0994 C10H13NO+ 1 163.0992 1.5
173.0959 C12H13O+ 1 173.0961 -0.82
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
67.0543 10424.4 13
69.0699 7947.4 9
77.0386 32847.5 41
78.0465 12184.9 15
79.0542 61851.1 77
81.0699 85306.2 106
91.0542 317390.9 397
93.0699 12343.4 15
105.0448 8526.5 10
105.0698 21304.2 26
107.0491 27642 34
107.0855 6824.5 8
115.0542 48631.1 60
117.0699 38576.6 48
119.0604 9131.9 11
119.0855 16283.7 20
121.0648 797070.5 999
128.062 20471.2 25
129.0698 13659.2 17
130.0775 4539.8 5
131.0491 18259.2 22
132.057 53340.6 66
135.0804 34303.6 42
141.0698 14085.6 17
144.0569 31417.3 39
145.0647 19549.2 24
146.0724 9636 12
147.0804 144954.1 181
148.0756 26636.3 33
149.0835 24997 31
155.0861 5278.8 6
158.0726 64019.4 80
159.0804 49161.7 61
163.0994 6152.4 7
173.0959 28523.4 35
//
