ACCESSION: MSBNK-Eawag-EQ339605
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-1900000000-2d2b988a5c4619f439c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.91
53.0386 C4H5+ 1 53.0386 -0.5
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 -0.67
57.0334 C3H5O+ 1 57.0335 -1.07
58.0651 C3H8N+ 1 58.0651 -0.61
62.06 C2H8NO+ 1 62.06 -0.65
65.0385 C5H5+ 1 65.0386 -1.48
67.0542 C5H7+ 1 67.0542 -0.99
77.0385 C6H5+ 1 77.0386 -1.51
78.0463 C6H6+ 1 78.0464 -1.17
79.0542 C6H7+ 1 79.0542 -0.84
81.0698 C6H9+ 1 81.0699 -0.45
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 -0.43
99.0804 C6H11O+ 1 99.0804 -0.62
103.0541 C8H7+ 1 103.0542 -1.13
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0698 C8H9+ 1 105.0699 -0.63
106.0412 C7H6O+ 1 106.0413 -0.81
107.0492 C7H7O+ 1 107.0491 0.55
109.0647 C7H9O+ 1 109.0648 -1.11
115.054 C9H7+ 1 115.0542 -1.71
120.0571 C8H8O+ 1 120.057 0.95
120.0806 C8H10N+ 1 120.0808 -1.46
121.0647 C8H9O+ 1 121.0648 -0.84
132.0567 C9H8O+ 1 132.057 -1.71
133.0648 C9H9O+ 1 133.0648 -0.31
135.0803 C9H11O+ 1 135.0804 -0.82
144.0567 C10H8O+ 1 144.057 -1.99
146.0965 C10H12N+ 1 146.0964 0.17
147.0804 C10H11O+ 1 147.0804 -0.62
147.1041 C10H13N+ 1 147.1043 -0.75
148.0756 C9H10NO+ 1 148.0757 -0.34
158.0726 C11H10O+ 1 158.0726 -0.1
159.0804 C11H11O+ 1 159.0804 -0.01
162.0914 C10H12NO+ 1 162.0913 0.31
163.099 C10H13NO+ 1 163.0992 -0.95
173.096 C12H13O+ 1 173.0961 -0.41
178.1223 C11H16NO+ 1 178.1226 -1.8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
51.0229 1719670.2 1
53.0386 9117361 5
55.0178 2121825.2 1
55.0542 4639451 2
57.0334 1740395.6 1
58.0651 7829792.5 4
62.06 10995072 6
65.0385 4551457.5 2
67.0542 2105863.2 1
77.0385 20125442 12
78.0463 24252448 15
79.0542 20761500 13
81.0698 67867760 43
91.0542 84287144 53
93.0699 8969302 5
95.0491 31412244 19
99.0804 23233152 14
103.0541 6555519.5 4
105.0447 18445138 11
105.0698 19307652 12
106.0412 11970153 7
107.0492 2835872 1
109.0647 3640733.8 2
115.054 1686456.5 1
120.0571 3421642 2
120.0806 2088435.1 1
121.0647 1570221696 999
132.0567 2174613.5 1
133.0648 3098139 1
135.0803 21351390 13
144.0567 2457779.8 1
146.0965 4753986.5 3
147.0804 11598046 7
147.1041 4115235 2
148.0756 14298860 9
158.0726 4047206.2 2
159.0804 4049577.2 2
162.0914 2025710.5 1
163.099 10062289 6
173.096 4212652.5 2
178.1223 2273054.8 1
//
