ACCESSION: MSBNK-Eawag-EQ064504
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 645
CH$NAME: Venlafaxine
CH$NAME: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27NO2
CH$EXACT_MASS: 277.20418
CH$SMILES: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS
93413-69-5
CH$LINK: CHEBI
9943
CH$LINK: HMDB
HMDB05016
CH$LINK: KEGG
C07187
CH$LINK: PUBCHEM
CID:5656
CH$LINK: INCHIKEY
PNVNVHUZROJLTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5454
CH$LINK: COMPTOX
DTXSID6023737
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.2118
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$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 1.9.6
PK$SPLASH: splash10-0a4i-9400000000-c36a2f70d6d9fd69dbfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.93
58.0652 C3H8N+ 1 58.0651 2.14
67.0544 C5H7+ 1 67.0542 1.99
69.0699 C5H9+ 1 69.0699 0.92
79.0543 C6H7+ 1 79.0542 1.18
81.07 C6H9+ 1 81.0699 1.4
91.0543 C7H7+ 1 91.0542 0.92
93.0699 C7H9+ 1 93.0699 0.47
99.0805 C6H11O+ 1 99.0804 0.69
105.0702 C8H9+ 1 105.0699 3.17
107.0492 C7H7O+ 1 107.0491 0.18
107.0856 C8H11+ 1 107.0855 0.5
109.0649 C7H9O+ 1 109.0648 0.63
117.0699 C9H9+ 1 117.0699 0.03
119.0857 C9H11+ 1 119.0855 1.54
121.0649 C8H9O+ 1 121.0648 0.82
131.0494 C9H7O+ 1 131.0491 2.05
132.0571 C9H8O+ 1 132.057 1.24
133.065 C9H9O+ 1 133.0648 1.49
135.0805 C9H11O+ 1 135.0804 0.36
141.0701 C11H9+ 1 141.0699 1.87
144.0572 C10H8O+ 1 144.057 1.28
145.0649 C10H9O+ 1 145.0648 0.4
147.0805 C10H11O+ 1 147.0804 0.67
152.1436 C10H18N+ 1 152.1434 1.6
158.0727 C11H10O+ 1 158.0726 0.72
159.0806 C11H11O+ 1 159.0804 0.81
160.0883 C11H12O+ 1 160.0883 0.15
161.0963 C11H13O+ 1 161.0961 1.05
163.0992 C10H13NO+ 1 163.0992 0.09
173.0962 C12H13O+ 1 173.0961 0.8
177.115 C11H15NO+ 1 177.1148 0.82
178.123 C11H16NO+ 1 178.1226 2.13
183.1172 C14H15+ 1 183.1168 1.82
187.1124 C13H15O+ 1 187.1117 3.52
215.1432 C15H19O+ 1 215.143 0.97
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0496 792164.3 1
58.0652 610183891.5 999
67.0544 2610286.7 4
69.0699 5573056.2 9
79.0543 7998651.8 13
81.07 9957679 16
91.0543 11664336.5 19
93.0699 6403587.7 10
99.0805 651813.1 1
105.0702 694235.8 1
107.0492 2414182.6 3
107.0856 7924065.9 12
109.0649 2804782.3 4
117.0699 709652.3 1
119.0857 1690060.3 2
121.0649 174719353 286
131.0494 721453.2 1
132.0571 4859594.2 7
133.065 749296.6 1
135.0805 9837612.5 16
141.0701 1537091.7 2
144.0572 1966664.3 3
145.0649 2031753.8 3
147.0805 77775032.5 127
152.1436 1483595.2 2
158.0727 4279828.7 7
159.0806 21449211.9 35
160.0883 703058.7 1
161.0963 2774633 4
163.0992 2902656.4 4
173.0962 28018354.6 45
177.115 4038626.1 6
178.123 2773423.9 4
183.1172 1714778.5 2
187.1124 2448739.7 4
215.1432 8812770.8 14
//
