ACCESSION: MSBNK-Eawag-EQ339603
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QFT; MS2; CE: 45; 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 3396
CH$NAME: Venlafaxine N-Oxide
CH$NAME: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27NO3
CH$EXACT_MASS: 293.19909
CH$SMILES: OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1
CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS
1094598-37-4
CH$LINK: PUBCHEM
CID:76559643
CH$LINK: INCHIKEY
LASJEFFANGIOGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90891489
AC$INSTRUMENT: Q Exactive Plus 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 45 (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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 294.206
MS$FOCUSED_ION: PRECURSOR_M/Z 294.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-00di-0900000000-d6b1513d32598c920300
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.27
62.06 C2H8NO+ 1 62.06 -0.49
78.0461 C6H6+ 1 78.0464 -4.12
79.0542 C6H7+ 1 79.0542 -0.84
81.0699 C6H9+ 1 81.0699 -0.33
91.0543 C7H7+ 1 91.0542 0.48
99.0804 C6H11O+ 1 99.0804 -0.52
105.0696 C8H9+ 1 105.0699 -2.25
107.0856 C8H11+ 1 107.0855 0.31
121.0647 C8H9O+ 1 121.0648 -0.75
122.0683 C3H10N2O3+ 1 122.0686 -2.49
135.0804 C9H11O+ 1 135.0804 -0.6
147.0804 C10H11O+ 1 147.0804 -0.42
147.1041 C10H13N+ 1 147.1043 -0.96
151.0753 C9H11O2+ 1 151.0754 -0.57
159.0804 C11H11O+ 1 159.0804 -0.2
163.0991 C10H13NO+ 1 163.0992 -0.71
173.0961 C12H13O+ 1 173.0961 -0.07
178.1226 C11H16NO+ 1 178.1226 -0.4
215.143 C15H19O+ 1 215.143 -0.1
294.2064 C17H28NO3+ 1 294.2064 0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
58.0651 5615090 3
62.06 20510924 11
78.0461 3463938.2 1
79.0542 2217582 1
81.0699 15259435 8
91.0543 4646450.5 2
99.0804 38344196 21
105.0696 2146910 1
107.0856 3749408.5 2
121.0647 1797168128 999
122.0683 2028127.9 1
135.0804 46467944 25
147.0804 28849654 16
147.1041 5929616 3
151.0753 2775585.2 1
159.0804 9563826 5
163.0991 19493128 10
173.0961 12506038 6
178.1226 63642300 35
215.143 23588182 13
294.2064 4754175 2
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