ACCESSION: MSBNK-Eawag-EA103407
RECORD_TITLE: N-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 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 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-3900000000-5912a9b34239024f1998
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.35
77.0387 C6H5+ 1 77.0386 1.73
78.0465 C6H6+ 1 78.0464 1.26
79.0543 C6H7+ 1 79.0542 0.42
81.0699 C6H9+ 1 81.0699 -0.33
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.36
105.0451 C6H5N2+ 1 105.0447 3.86
105.07 C8H9+ 1 105.0699 1.36
107.0489 C7H7O+ 1 107.0491 -2.53
107.0859 C8H11+ 1 107.0855 3.3
115.0541 C9H7+ 1 115.0542 -1.19
117.0699 C9H9+ 1 117.0699 -0.06
119.0599 C7H7N2+ 1 119.0604 -3.73
119.0853 C9H11+ 1 119.0855 -2.16
121.0648 C8H9O+ 1 121.0648 -0.26
128.0618 C10H8+ 1 128.0621 -2.2
129.0698 C10H9+ 1 129.0699 -0.52
130.0779 C10H10+ 1 130.0777 1.22
131.0489 C9H7O+ 1 131.0491 -1.54
132.057 C9H8O+ 1 132.057 0.18
135.0802 C9H11O+ 1 135.0804 -1.56
141.0696 C11H9+ 1 141.0699 -1.96
144.0568 C10H8O+ 1 144.057 -1.36
145.0647 C10H9O+ 1 145.0648 -0.97
146.0724 C10H10O+ 1 146.0726 -1.82
147.0804 C10H11O+ 1 147.0804 -0.08
148.0752 C9H10NO+ 1 148.0757 -3.65
149.0831 C9H11NO+ 1 149.0835 -2.65
158.0728 C11H10O+ 1 158.0726 1.1
159.0803 C11H11O+ 1 159.0804 -0.89
161.0964 C11H13O+ 1 161.0961 1.79
173.0954 C12H13O+ 1 173.0961 -3.76
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0542 23002.7 16
77.0387 58012.3 42
78.0465 26553 19
79.0543 108261.2 78
81.0699 145912.3 106
91.0542 574005.8 418
93.0699 35813.2 26
105.0451 22991.4 16
105.07 39301.7 28
107.0489 62260 45
107.0859 22908.5 16
115.0541 83446.8 60
117.0699 80381.9 58
119.0599 20974 15
119.0853 36274.4 26
121.0648 1370451.5 999
128.0618 29202.8 21
129.0698 33849.9 24
130.0779 17645.2 12
131.0489 32313.8 23
132.057 90097.4 65
135.0802 53963.6 39
141.0696 35403 25
144.0568 59169.2 43
145.0647 24360.8 17
146.0724 19813.4 14
147.0804 236869.7 172
148.0752 55163.4 40
149.0831 38706.6 28
158.0728 124924.4 91
159.0803 65462 47
161.0964 17554.1 12
173.0954 44585.2 32
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