ACCESSION: MSBNK-Eawag-EA103412
RECORD_TITLE: N-Desmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-00di-1900000000-9233623570cde0bc6e82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -2.12
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 -0.33
91.0542 C7H7+ 1 91.0542 -0.4
93.0698 C7H9+ 1 93.0699 -0.39
105.07 C8H9+ 1 105.0699 0.7
107.049 C7H7O+ 1 107.0491 -0.85
107.0856 C8H11+ 1 107.0855 0.96
115.0541 C9H7+ 1 115.0542 -1.1
117.0701 C9H9+ 1 117.0699 1.99
119.0601 C7H7N2+ 1 119.0604 -2.39
119.0857 C9H11+ 1 119.0855 1.79
121.0648 C8H9O+ 1 121.0648 -0.09
132.0569 C9H8O+ 1 132.057 -0.2
135.0803 C9H11O+ 1 135.0804 -0.97
144.0568 C10H8O+ 1 144.057 -1.36
146.0721 C10H10O+ 1 146.0726 -3.81
147.0804 C10H11O+ 1 147.0804 -0.62
148.0756 C9H10NO+ 1 148.0757 -0.81
149.0836 C9H11NO+ 1 149.0835 0.7
158.0726 C11H10O+ 1 158.0726 0.09
159.0803 C11H11O+ 1 159.0804 -0.7
164.1067 C10H14NO+ 1 164.107 -1.89
173.0959 C12H13O+ 1 173.0961 -1.28
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
69.0697 19145.5 20
77.0385 12810.3 13
79.0542 64239.4 67
81.0699 83679.1 88
91.0542 210142.2 221
93.0698 28314.5 29
105.07 11121.5 11
107.049 16345.1 17
107.0856 19907.3 20
115.0541 24939.5 26
117.0701 34185.1 36
119.0601 12351.6 13
119.0857 15989.4 16
121.0648 947206.5 999
132.0569 62831.6 66
135.0803 56311.1 59
144.0568 18814.2 19
146.0721 8741.4 9
147.0804 363480.2 383
148.0756 17575.9 18
149.0836 35922.8 37
158.0726 60690.2 64
159.0803 76106.1 80
164.1067 10755.9 11
173.0959 105569.6 111
//
