ACCESSION: MSBNK-Eawag-EQ339607
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-00b9-9300000000-fa45d500246dfddf7f2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -1.11
52.0306 C4H4+ 1 52.0308 -3.1
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.57
55.0542 C4H7+ 1 55.0542 -0.3
57.0335 C3H5O+ 1 57.0335 -0.37
58.0651 C3H8N+ 1 58.0651 -0.61
62.06 C2H8NO+ 1 62.06 -0.17
63.0228 C5H3+ 1 63.0229 -1.21
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.78
67.0542 C5H7+ 1 67.0542 -0.55
69.0698 C5H9+ 1 69.0699 -1.69
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -1.12
78.0463 C6H6+ 1 78.0464 -0.79
79.0177 C5H3O+ 1 79.0178 -1.28
79.0541 C6H7+ 1 79.0542 -1.1
81.0334 C5H5O+ 1 81.0335 -0.76
81.0698 C6H9+ 1 81.0699 -0.82
89.0386 C7H5+ 1 89.0386 -0.07
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.4
92.062 C7H8+ 1 92.0621 -0.45
93.0699 C7H9+ 1 93.0699 -0.29
94.0413 C6H6O+ 1 94.0413 0.15
94.0653 C6H8N+ 1 94.0651 1.53
95.0491 C6H7O+ 1 95.0491 -0.54
99.0804 C6H11O+ 1 99.0804 -0.62
102.0462 C8H6+ 1 102.0464 -1.78
103.0542 C8H7+ 1 103.0542 -0.65
104.062 C8H8+ 1 104.0621 -0.5
105.0447 C6H5N2+ 1 105.0447 -0.33
106.0413 C7H6O+ 1 106.0413 -0.53
107.0491 C7H7O+ 1 107.0491 -0.76
108.057 C7H8O+ 1 108.057 -0.15
109.0648 C7H9O+ 1 109.0648 0.08
115.0542 C9H7+ 1 115.0542 -0.14
116.0618 C9H8+ 1 116.0621 -2.08
118.0413 C8H6O+ 1 118.0413 0.12
119.049 C8H7O+ 1 119.0491 -1.27
120.0569 C8H8O+ 1 120.057 -0.39
120.0806 C8H10N+ 1 120.0808 -1.55
121.0647 C8H9O+ 1 121.0648 -0.59
128.062 C10H8+ 1 128.0621 -0.56
129.0698 C10H9+ 1 129.0699 -0.75
131.0491 C9H7O+ 1 131.0491 0.07
132.0569 C9H8O+ 1 132.057 -0.35
134.0964 C9H12N+ 1 134.0964 -0.27
141.0698 C11H9+ 1 141.0699 -0.4
144.0566 C10H8O+ 1 144.057 -2.2
148.0756 C9H10NO+ 1 148.0757 -0.34
155.06 C10H7N2+ 1 155.0604 -2.09
158.0727 C11H10O+ 1 158.0726 0.34
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
50.0151 8843725 23
51.0229 6524102 17
52.0306 2309278 6
53.0022 2009918.8 5
53.0386 39921960 107
55.0178 7928324.5 21
55.0542 12791623 34
57.0335 2149536.8 5
58.0651 8116823.5 21
62.06 1652960.1 4
63.0228 1799660.8 4
65.0385 56970184 154
66.0464 2164815 5
67.0542 4183114.2 11
69.0698 438500.1 1
76.0307 1318142.5 3
77.0385 74022216 200
78.0463 369375904 999
79.0177 4918786 13
79.0541 43425572 117
81.0334 5628124 15
81.0698 37258776 100
89.0386 1840085.6 4
90.0464 2074984.6 5
91.0542 233171024 630
92.062 1294422.8 3
93.0699 8665297 23
94.0413 4023050 10
94.0653 372930.2 1
95.0491 132607544 358
99.0804 1024127.1 2
102.0462 1354742.9 3
103.0542 11682097 31
104.062 2498996.2 6
105.0447 73176848 197
106.0413 46601996 126
107.0491 10460750 28
108.057 454355.7 1
109.0648 1400986.6 3
115.0542 9378894 25
116.0618 1576488.5 4
118.0413 1342799.1 3
119.049 1923693 5
120.0569 1539248.2 4
120.0806 1521442.5 4
121.0647 299995264 811
128.062 2328433.2 6
129.0698 1670481.4 4
131.0491 2055597.9 5
132.0569 1102307.1 2
134.0964 1174550.5 3
141.0698 834136.9 2
144.0566 798335.9 2
148.0756 2969611.2 8
155.06 389401.2 1
158.0727 463355.9 1
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