ACCESSION: MSBNK-Eawag-EQ339608
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-9100000000-dc0595d000a0395cdc20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.13
52.0307 C4H4+ 1 52.0308 -0.03
53.0022 C3HO+ 1 53.0022 -0.59
53.0386 C4H5+ 1 53.0386 -0.12
53.9975 C2NO+ 1 53.9974 0.18
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 -0.3
57.0335 C3H5O+ 1 57.0335 -0.2
58.0651 C3H8N+ 1 58.0651 -0.44
62.0151 C5H2+ 1 62.0151 -0.67
63.0229 C5H3+ 1 63.0229 -0.9
65.0386 C5H5+ 1 65.0386 -0.41
66.0463 C5H6+ 1 66.0464 -0.93
67.0542 C5H7+ 1 67.0542 -0.4
67.9892 C3O2+ 1 67.9893 -0.89
76.0307 C6H4+ 1 76.0308 -0.81
77.0385 C6H5+ 1 77.0386 -0.86
78.0463 C6H6+ 1 78.0464 -0.79
79.0178 C5H3O+ 1 79.0178 -1.03
79.0541 C6H7+ 1 79.0542 -1.22
81.0335 C5H5O+ 1 81.0335 -0.51
81.0698 C6H9+ 1 81.0699 -0.82
89.0386 C7H5+ 1 89.0386 0.15
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.29
92.0257 C6H4O+ 1 92.0257 0.15
93.0698 C7H9+ 1 93.0699 -0.5
94.0413 C6H6O+ 1 94.0413 -0.7
95.0491 C6H7O+ 1 95.0491 -0.43
102.0463 C8H6+ 1 102.0464 -0.8
103.0541 C8H7+ 1 103.0542 -0.84
104.0621 C8H8+ 1 104.0621 0.27
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0413 C7H6O+ 1 106.0413 -0.44
107.0491 C7H7O+ 1 107.0491 -0.48
115.0542 C9H7+ 1 115.0542 -0.41
116.0619 C9H8+ 1 116.0621 -1.05
118.0651 C8H8N+ 1 118.0651 -0.56
119.0491 C8H7O+ 1 119.0491 0.07
121.0647 C8H9O+ 1 121.0648 -0.42
128.0621 C10H8+ 1 128.0621 0.3
129.0698 C10H9+ 1 129.0699 -0.75
131.0491 C9H7O+ 1 131.0491 -0.01
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0151 29622474 55
51.0229 16996462 31
52.0307 9155788 17
53.0022 3627376 6
53.0386 32840618 61
53.9975 840601.7 1
55.0178 4206556 7
55.0542 8470596 15
57.0335 2681018.8 5
58.0651 4813386 8
62.0151 1163702.2 2
63.0229 8645972 16
65.0386 76868344 143
66.0463 4194804 7
67.0542 2634468.2 4
67.9892 1105768.4 2
76.0307 6388294.5 11
77.0385 60104044 112
78.0463 534320256 999
79.0178 2105638.8 3
79.0541 28697650 53
81.0335 3626833 6
81.0698 11018108 20
89.0386 3604127.2 6
90.0464 1590370.1 2
91.0542 121729984 227
92.0257 865374.1 1
93.0698 2095734.4 3
94.0413 2533179.8 4
95.0491 96105264 179
102.0463 1811000.1 3
103.0541 6133256.5 11
104.0621 1073781.5 2
105.0447 55714696 104
106.0413 16163981 30
107.0491 10767105 20
115.0542 9267106 17
116.0619 1133822.4 2
118.0651 920768.5 1
119.0491 848242.2 1
121.0647 42342680 79
128.0621 1872689.5 3
129.0698 950647.4 1
131.0491 1682907.2 3
//
