ACCESSION: MSBNK-Eawag-EQ339609
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-004i-9000000000-f6ec4c5254ab8915173d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 0
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 -0.12
57.0334 C3H5O+ 1 57.0335 -1.07
58.0651 C3H8N+ 1 58.0651 -0.44
60.0444 C2H6NO+ 1 60.0444 0.66
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 -0.25
66.01 C4H2O+ 1 66.01 0.06
66.0464 C5H6+ 1 66.0464 -0.63
67.0542 C5H7+ 1 67.0542 -0.1
67.9892 C3O2+ 1 67.9893 -1.19
75.0229 C6H3+ 1 75.0229 -0.49
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -0.99
78.0463 C6H6+ 1 78.0464 -0.79
79.0178 C5H3O+ 1 79.0178 -0.65
79.0542 C6H7+ 1 79.0542 -0.97
81.0334 C5H5O+ 1 81.0335 -0.76
81.0698 C6H9+ 1 81.0699 -0.7
89.0385 C7H5+ 1 89.0386 -0.52
90.0465 C7H6+ 1 90.0464 0.76
91.0542 C7H7+ 1 91.0542 -0.18
94.0413 C6H6O+ 1 94.0413 0.25
95.0491 C6H7O+ 1 95.0491 -0.33
102.0463 C8H6+ 1 102.0464 -1.29
103.0542 C8H7+ 1 103.0542 -0.45
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0413 C7H6O+ 1 106.0413 0.32
107.0491 C7H7O+ 1 107.0491 -0.39
115.0542 C9H7+ 1 115.0542 -0.41
118.0649 C8H8N+ 1 118.0651 -1.66
121.0647 C8H9O+ 1 121.0648 -0.92
128.062 C10H8+ 1 128.0621 -0.33
155.0602 C10H7N2+ 1 155.0604 -1.13
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
50.0151 58454676 156
51.0229 42951484 114
52.0308 25231456 67
53.0022 6697010 17
53.0386 26465580 70
53.9974 1887977.9 5
55.0178 3224837.8 8
55.0542 4617898 12
57.0334 1270787.5 3
58.0651 3746323.2 9
60.0444 419178.8 1
61.0072 437864.1 1
62.0151 4027221.8 10
63.0229 22571960 60
65.0022 3745526.5 9
65.0386 58298536 155
66.01 733949.4 1
66.0464 4078374 10
67.0542 1355998.4 3
67.9892 1250003 3
75.0229 1026883.9 2
76.0307 9514679 25
77.0385 36973776 98
78.0463 374286880 999
79.0178 1077706.2 2
79.0542 13686388 36
81.0334 2884522.8 7
81.0698 3183108.5 8
89.0385 6034528 16
90.0465 1025828.7 2
91.0542 43729360 116
94.0413 1435099.2 3
95.0491 61630504 164
102.0463 1410093.2 3
103.0542 3406002.2 9
105.0447 34882292 93
106.0413 2823935.5 7
107.0491 6459258.5 17
115.0542 8462388 22
118.0649 897826.5 2
121.0647 4548383.5 12
128.062 2213560.8 5
155.0602 421018.8 1
//