ACCESSION: MSBNK-Eawag-EA103411
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-00dj-1900000000-d0de757b8106cb6a64ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.34
69.0699 C5H9+ 1 69.0699 0.48
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.16
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 -0.18
107.049 C7H7O+ 1 107.0491 -1.51
107.0854 C8H11+ 1 107.0855 -0.9
121.0648 C8H9O+ 1 121.0648 -0.01
132.0569 C9H8O+ 1 132.057 -0.8
135.0803 C9H11O+ 1 135.0804 -0.75
141.0699 C11H9+ 1 141.0699 0.31
144.0564 C10H8O+ 1 144.057 -4.14
145.0649 C10H9O+ 1 145.0648 1.02
147.0804 C10H11O+ 1 147.0804 -0.35
149.0838 C9H11NO+ 1 149.0835 1.91
158.0726 C11H10O+ 1 158.0726 -0.04
159.0803 C11H11O+ 1 159.0804 -0.7
161.096 C11H13O+ 1 161.0961 -0.26
163.0989 C10H13NO+ 1 163.0992 -1.81
164.1069 C10H14NO+ 1 164.107 -0.55
173.096 C12H13O+ 1 173.0961 -0.41
183.1169 C14H15+ 1 183.1168 0.45
187.1126 C13H15O+ 1 187.1117 4.43
215.1431 C15H19O+ 1 215.143 0.09
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0541 7011.5 6
69.0699 16365.7 16
79.0542 61295.4 60
81.0699 61643.7 60
91.0542 88193.2 87
93.0699 43143.1 42
107.049 9061.7 8
107.0854 34256.6 33
121.0648 1009875.5 999
132.0569 34836.9 34
135.0803 76153.9 75
141.0699 6900 6
144.0564 8859.9 8
145.0649 16375.2 16
147.0804 623895.6 617
149.0838 22290.7 22
158.0726 25899 25
159.0803 140247.8 138
161.096 17632.5 17
163.0989 23509.1 23
164.1069 41946.3 41
173.096 205843.7 203
183.1169 22240.1 22
187.1126 11436.5 11
215.1431 68308.5 67
//
