ACCESSION: MSBNK-Eawag-EQ339604
RECORD_TITLE: Venlafaxine N-Oxide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$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-0900000000-79c7251b8fc73aa9da6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
55.0542 C4H7+ 1 55.0542 -0.12
58.0651 C3H8N+ 1 58.0651 -0.61
62.06 C2H8NO+ 1 62.06 -0.65
69.0698 C5H9+ 1 69.0699 -0.82
77.0384 C6H5+ 1 77.0386 -2.81
78.0462 C6H6+ 1 78.0464 -2.46
79.0542 C6H7+ 1 79.0542 -0.72
81.0698 C6H9+ 1 81.0699 -0.45
91.0542 C7H7+ 1 91.0542 -0.4
93.0699 C7H9+ 1 93.0699 0.47
95.0491 C6H7O+ 1 95.0491 -0.43
99.0804 C6H11O+ 1 99.0804 -0.62
103.054 C8H7+ 1 103.0542 -2.39
105.0447 C6H5N2+ 1 105.0447 0.05
105.0698 C8H9+ 1 105.0699 -0.73
106.0411 C7H6O+ 1 106.0413 -2.13
107.0857 C8H11+ 1 107.0855 1.62
109.0646 C7H9O+ 1 109.0648 -1.57
120.0571 C8H8O+ 1 120.057 1.45
121.0647 C8H9O+ 1 121.0648 -0.92
132.0566 C9H8O+ 1 132.057 -2.47
133.0644 C9H9O+ 1 133.0648 -2.94
135.0803 C9H11O+ 1 135.0804 -0.75
146.0964 C10H12N+ 1 146.0964 -0.18
147.0803 C10H11O+ 1 147.0804 -0.69
147.1042 C10H13N+ 1 147.1043 -0.55
148.0756 C9H10NO+ 1 148.0757 -0.68
158.0726 C11H10O+ 1 158.0726 -0.42
159.0804 C11H11O+ 1 159.0804 -0.45
163.099 C10H13NO+ 1 163.0992 -0.89
173.096 C12H13O+ 1 173.0961 -0.76
178.1225 C11H16NO+ 1 178.1226 -0.68
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0386 2161461.5 1
55.0542 1991123.6 1
58.0651 5862190.5 3
62.06 15219233 9
69.0698 2248650.2 1
77.0384 5801639.5 3
78.0462 5819181 3
79.0542 7786115.5 4
81.0698 42817872 25
91.0542 23080844 13
93.0699 4243331.5 2
95.0491 6012402.5 3
99.0804 34988588 20
103.054 1759352.8 1
105.0447 4111615.5 2
105.0698 9914255 5
106.0411 3100227 1
107.0857 2440382.8 1
109.0646 2517004.5 1
120.0571 2613062.2 1
121.0647 1673501312 999
132.0566 2039000.2 1
133.0644 2299042.8 1
135.0803 36327700 21
146.0964 3837030.2 2
147.0803 24798400 14
147.1042 7719640.5 4
148.0756 8217673 4
158.0726 1957649.1 1
159.0804 8175629 4
163.099 22367978 13
173.096 9547726 5
178.1225 17199262 10
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