ACCESSION: MSBNK-Eawag-EA265812
RECORD_TITLE: N,N-Didesmethylvenlafaxine; 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 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-00di-1900000000-5c11c7f6c25c1babff1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.25
69.0699 C5H9+ 1 69.0699 0.48
77.0386 C6H5+ 1 77.0386 -0.22
79.0543 C6H7+ 1 79.0542 1.05
81.07 C6H9+ 1 81.0699 1.03
91.0543 C7H7+ 1 91.0542 1.03
93.07 C7H9+ 1 93.0699 1.32
105.0699 C8H9+ 1 105.0699 0.51
107.0494 C7H7O+ 1 107.0491 2.42
107.0857 C8H11+ 1 107.0855 1.15
115.0544 C9H7+ 1 115.0542 1.16
117.07 C9H9+ 1 117.0699 1.39
119.0607 C7H7N2+ 1 119.0604 2.56
119.0857 C9H11+ 1 119.0855 1.29
121.0649 C8H9O+ 1 121.0648 1.15
129.0702 C10H9+ 1 129.0699 2.89
131.0494 C9H7O+ 1 131.0491 1.75
132.0571 C9H8O+ 1 132.057 0.86
133.0651 C9H9O+ 1 133.0648 2.17
135.0805 C9H11O+ 1 135.0804 0.66
141.0699 C11H9+ 1 141.0699 0.09
144.0572 C10H8O+ 1 144.057 1.34
145.0651 C10H9O+ 1 145.0648 2.27
147.0806 C10H11O+ 1 147.0804 0.81
158.0728 C11H10O+ 1 158.0726 1.1
159.0806 C11H11O+ 1 159.0804 1
160.0885 C11H12O+ 1 160.0883 1.77
161.0963 C11H13O+ 1 161.0961 1.23
173.0962 C12H13O+ 1 173.0961 0.8
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
67.0542 4192.5 12
69.0699 4499.5 13
77.0386 3909.9 11
79.0543 24153.2 73
81.07 27614.8 83
91.0543 72915.2 221
93.07 6787.2 20
105.0699 4295.7 13
107.0494 9472.3 28
107.0857 6247.7 18
115.0544 6084.7 18
117.07 8843.8 26
119.0607 5270.6 16
119.0857 6477.5 19
121.0649 328738.5 999
129.0702 4756.6 14
131.0494 3970.1 12
132.0571 19517.1 59
133.0651 4761.9 14
135.0805 15547.7 47
141.0699 4371.4 13
144.0572 10313.8 31
145.0651 5585.2 16
147.0806 129329.6 393
158.0728 22720.2 69
159.0806 27284.4 82
160.0885 2049.8 6
161.0963 6679.3 20
173.0962 31387.7 95
//
