ACCESSION: MSBNK-Eawag-EA265806
RECORD_TITLE: N,N-Didesmethylvenlafaxine; 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 2658
CH$NAME: N,N-Didesmethylvenlafaxine
CH$NAME: 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H23NO2
CH$EXACT_MASS: 249.1729
CH$SMILES: OC2(C(c1ccc(OC)cc1)CN)CCCCC2
CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3
CH$LINK: CAS
93413-77-5
CH$LINK: CHEBI
261155
CH$LINK: PUBCHEM
CID:9795857
CH$LINK: INCHIKEY
SUQHIQRIIBKNOR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7971623
CH$LINK: COMPTOX
DTXSID50891440
AC$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 250.1814
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
MS$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$SPLASH: splash10-00di-2900000000-9f65b30473005e738379
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0545 C5H7+ 1 67.0542 4.23
69.0702 C5H9+ 1 69.0699 4.68
77.0385 C6H5+ 1 77.0386 -0.86
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 0.16
91.0542 C7H7+ 1 91.0542 0.26
93.07 C7H9+ 1 93.0699 0.89
105.0695 C8H9+ 1 105.0699 -3.97
107.0491 C7H7O+ 1 107.0491 -0.01
107.0855 C8H11+ 1 107.0855 -0.44
115.0542 C9H7+ 1 115.0542 -0.06
117.07 C9H9+ 1 117.0699 1.39
119.0606 C7H7N2+ 1 119.0604 1.56
119.0856 C9H11+ 1 119.0855 0.78
121.0649 C8H9O+ 1 121.0648 0.82
129.0701 C10H9+ 1 129.0699 1.96
132.057 C9H8O+ 1 132.057 0.56
133.0645 C9H9O+ 1 133.0648 -2.34
135.0804 C9H11O+ 1 135.0804 -0.53
141.0696 C11H9+ 1 141.0699 -2.17
144.0569 C10H8O+ 1 144.057 -0.67
145.0644 C10H9O+ 1 145.0648 -2.49
146.0732 C10H10O+ 1 146.0726 4
147.0805 C10H11O+ 1 147.0804 0.4
158.0727 C11H10O+ 1 158.0726 0.4
159.0805 C11H11O+ 1 159.0804 0.24
160.088 C11H12O+ 1 160.0883 -1.54
161.0961 C11H13O+ 1 161.0961 0.3
173.0964 C12H13O+ 1 173.0961 1.72
187.1118 C13H15O+ 1 187.1117 0.15
232.1775 C11H24N2O3+ 1 232.1781 -2.82
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
67.0545 5308.4 7
69.0702 5964.5 8
77.0385 11944.6 17
79.0542 46997.8 67
81.0699 61167.3 88
91.0542 176352 255
93.07 21711.3 31
105.0695 9540.3 13
107.0491 17656.6 25
107.0855 13903 20
115.0542 8517.3 12
117.07 25349.4 36
119.0606 7031.4 10
119.0856 13635.4 19
121.0649 690827.5 999
129.0701 6963.8 10
132.057 38585.1 55
133.0645 10449 15
135.0804 34254.5 49
141.0696 11706.8 16
144.0569 18074.1 26
145.0644 11053.3 15
146.0732 4092 5
147.0805 269086.3 389
158.0727 48487.7 70
159.0805 64744.4 93
160.088 9715.4 14
161.0961 7969.7 11
173.0964 79794.5 115
187.1118 5309 7
232.1775 8133.1 11
//
