ACCESSION: MSBNK-Eawag-EA265813
RECORD_TITLE: N,N-Didesmethylvenlafaxine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-00di-3900000000-58078c2243caea54cbeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.65
69.07 C5H9+ 1 69.0699 1.5
77.0386 C6H5+ 1 77.0386 0.3
78.0464 C6H6+ 1 78.0464 -0.28
79.0542 C6H7+ 1 79.0542 0.3
81.0699 C6H9+ 1 81.0699 0.66
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 0.36
103.0543 C8H7+ 1 103.0542 0.42
104.0622 C8H8+ 1 104.0621 1.81
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 0.41
106.0411 C7H6O+ 1 106.0413 -1.66
107.0492 C7H7O+ 1 107.0491 0.18
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.5
117.0699 C9H9+ 1 117.0699 0.11
119.0604 C7H7N2+ 1 119.0604 0.21
119.0855 C9H11+ 1 119.0855 0.11
121.0649 C8H9O+ 1 121.0648 0.57
128.0622 C10H8+ 1 128.0621 0.77
129.0699 C10H9+ 1 129.0699 -0.13
131.0491 C9H7O+ 1 131.0491 0.07
132.057 C9H8O+ 1 132.057 -0.12
133.0648 C9H9O+ 1 133.0648 -0.01
135.0805 C9H11O+ 1 135.0804 0.06
141.0699 C11H9+ 1 141.0699 0.45
144.057 C10H8O+ 1 144.057 0.1
145.0648 C10H9O+ 1 145.0648 0.2
146.0728 C10H10O+ 1 146.0726 0.98
147.0805 C10H11O+ 1 147.0804 0.26
155.0607 C10H7N2+ 1 155.0604 2.36
158.0726 C11H10O+ 1 158.0726 0.09
159.0805 C11H11O+ 1 159.0804 0.43
161.096 C11H13O+ 1 161.0961 -0.69
173.0961 C12H13O+ 1 173.0961 0.16
232.1787 C11H24N2O3+ 1 232.1781 2.39
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
67.0543 1674.4 7
69.07 1431.7 6
77.0386 6377.5 29
78.0464 4092.8 19
79.0542 17546.9 82
81.0699 17041.1 79
91.0543 97638.6 457
93.0699 5487 25
103.0543 2077 9
104.0622 3897 18
105.0447 4348.3 20
105.0699 4923.9 23
106.0411 2460.1 11
107.0492 7142.6 33
115.0543 14603 68
116.0621 3034.6 14
117.0699 10643.3 49
119.0604 1726.1 8
119.0855 6548.5 30
121.0649 213095.4 999
128.0622 5426.6 25
129.0699 5454.9 25
131.0491 5844.7 27
132.057 14270.4 66
133.0648 2794.6 13
135.0805 5624.7 26
141.0699 4522.4 21
144.057 11353 53
145.0648 4664.7 21
146.0728 3112.8 14
147.0805 37828.9 177
155.0607 1807.2 8
158.0726 15926.8 74
159.0805 13267.3 62
161.096 1756.2 8
173.0961 6613.1 31
232.1787 1559.2 7
//
