ACCESSION: MSBNK-Eawag-EA265811
RECORD_TITLE: N,N-Didesmethylvenlafaxine; 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 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 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 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$SPLASH: splash10-00di-1900000000-82521260dd09b5c86825
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.65
69.0699 C5H9+ 1 69.0699 -0.1
77.0387 C6H5+ 1 77.0386 1.08
79.0543 C6H7+ 1 79.0542 0.67
81.07 C6H9+ 1 81.0699 1.15
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 0.04
105.0698 C8H9+ 1 105.0699 -0.83
106.0414 C7H6O+ 1 106.0413 0.98
107.0492 C7H7O+ 1 107.0491 0.46
107.0856 C8H11+ 1 107.0855 0.59
115.0538 C9H7+ 1 115.0542 -3.62
117.0699 C9H9+ 1 117.0699 0.46
119.0856 C9H11+ 1 119.0855 0.7
121.0649 C8H9O+ 1 121.0648 1.06
124.1121 C8H14N+ 1 124.1121 -0.05
129.0697 C10H9+ 1 129.0699 -1.29
132.0571 C9H8O+ 1 132.057 1.24
133.0649 C9H9O+ 1 133.0648 1.12
135.0804 C9H11O+ 1 135.0804 -0.08
141.0695 C11H9+ 1 141.0699 -2.46
144.0573 C10H8O+ 1 144.057 2.52
145.065 C10H9O+ 1 145.0648 1.16
147.0806 C10H11O+ 1 147.0804 0.94
150.0915 C9H12NO+ 1 150.0913 1
158.0726 C11H10O+ 1 158.0726 -0.17
159.0805 C11H11O+ 1 159.0804 0.68
160.0885 C11H12O+ 1 160.0883 1.4
161.0962 C11H13O+ 1 161.0961 0.92
173.0962 C12H13O+ 1 173.0961 0.8
174.1039 C12H14O+ 1 174.1039 -0.32
183.1168 C14H15+ 1 183.1168 -0.15
187.1115 C13H15O+ 1 187.1117 -1.34
215.1433 C15H19O+ 1 215.143 1.11
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0543 4443.6 11
69.0699 5408 13
77.0387 3640.6 9
79.0543 21184 53
81.07 31661.1 80
91.0543 38460.2 97
93.0699 14156 35
105.0698 3471.2 8
106.0414 2182.9 5
107.0492 2309.4 5
107.0856 16216.7 41
115.0538 2228.4 5
117.0699 3622.2 9
119.0856 5952.1 15
121.0649 393845.6 999
124.1121 4029.3 10
129.0697 2478 6
132.0571 13912.6 35
133.0649 3530.6 8
135.0804 22379.8 56
141.0695 4636.6 11
144.0573 2302.1 5
145.065 3837.1 9
147.0806 234873 595
150.0915 3217.9 8
158.0726 9554.9 24
159.0805 57421.2 145
160.0885 2310.9 5
161.0962 6102.1 15
173.0962 84096.4 213
174.1039 2059.5 5
183.1168 4477.2 11
187.1115 3950.5 10
215.1433 33955.9 86
//
