ACCESSION: MSBNK-Eawag-EQ339606
RECORD_TITLE: Venlafaxine N-Oxide; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-4900000000-8234cd0176161f0096a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.63
51.0227 C4H3+ 1 51.0229 -3.85
52.0307 C4H4+ 1 52.0308 -1.18
53.0386 C4H5+ 1 53.0386 -0.12
55.0178 C3H3O+ 1 55.0178 -0.2
55.0542 C4H7+ 1 55.0542 -0.3
57.0335 C3H5O+ 1 57.0335 -0.02
58.0651 C3H8N+ 1 58.0651 -0.27
62.06 C2H8NO+ 1 62.06 -0.49
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 -0.24
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 -0.66
79.0178 C5H3O+ 1 79.0178 -0.77
79.0542 C6H7+ 1 79.0542 -0.84
81.0335 C5H5O+ 1 81.0335 -0.01
81.0699 C6H9+ 1 81.0699 -0.33
91.0542 C7H7+ 1 91.0542 -0.18
93.0699 C7H9+ 1 93.0699 -0.07
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.33
99.0804 C6H11O+ 1 99.0804 -0.72
103.0542 C8H7+ 1 103.0542 -0.55
104.0619 C8H8+ 1 104.0621 -1.07
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0698 C8H9+ 1 105.0699 -0.44
106.0413 C7H6O+ 1 106.0413 -0.34
107.0491 C7H7O+ 1 107.0491 -0.57
109.0647 C7H9O+ 1 109.0648 -1.11
115.0542 C9H7+ 1 115.0542 -0.67
117.0701 C9H9+ 1 117.0699 1.57
119.049 C8H7O+ 1 119.0491 -1.19
119.0605 C7H7N2+ 1 119.0604 1.05
120.057 C8H8O+ 1 120.057 0.61
120.0807 C8H10N+ 1 120.0808 -1.05
121.0647 C8H9O+ 1 121.0648 -0.59
128.0619 C10H8+ 1 128.0621 -1.26
131.049 C9H7O+ 1 131.0491 -1.23
132.0568 C9H8O+ 1 132.057 -1.03
132.0808 C9H10N+ 1 132.0808 0.03
133.0648 C9H9O+ 1 133.0648 -0.24
134.0964 C9H12N+ 1 134.0964 0.11
135.0804 C9H11O+ 1 135.0804 -0.53
144.0569 C10H8O+ 1 144.057 -0.18
145.0647 C10H9O+ 1 145.0648 -0.97
146.0965 C10H12N+ 1 146.0964 0.64
147.0804 C10H11O+ 1 147.0804 -0.01
147.104 C10H13N+ 1 147.1043 -1.57
148.0756 C9H10NO+ 1 148.0757 -0.54
158.0727 C11H10O+ 1 158.0726 0.66
159.0806 C11H11O+ 1 159.0804 0.75
162.0915 C10H12NO+ 1 162.0913 0.8
163.0988 C10H13NO+ 1 163.0992 -2.18
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.015 3072592.5 2
51.0227 2112857.5 1
52.0307 1172119.5 1
53.0386 20529228 19
55.0178 5442998.5 5
55.0542 8211135.5 7
57.0335 2059148.8 1
58.0651 6250323 5
62.06 4998463 4
65.0385 13678508 12
67.0542 3008261 2
69.0699 1394739.2 1
77.0385 44062940 41
78.0464 73718640 68
79.0178 2712647.8 2
79.0542 32316672 30
81.0335 3499684 3
81.0699 62575716 58
91.0542 166352320 155
93.0699 12833516 12
94.0413 2356834 2
95.0491 77375192 72
99.0804 7533280 7
103.0542 13208342 12
104.0619 1283886 1
105.0447 39889276 37
105.0698 15103025 14
106.0413 27801324 26
107.0491 5181799 4
109.0647 3019199 2
115.0542 3904567.2 3
117.0701 1616438.9 1
119.049 1748366.1 1
119.0605 1178371.1 1
120.057 3320402 3
120.0807 2294437.8 2
121.0647 1067343104 999
128.0619 1385460.9 1
131.049 1340921.4 1
132.0568 2492187.2 2
132.0808 1145114.5 1
133.0648 1637755 1
134.0964 1692599 1
135.0804 6519095 6
144.0569 1820920 1
145.0647 1339847.4 1
146.0965 3732713.2 3
147.0804 3642320.5 3
147.104 1459942.1 1
148.0756 12042859 11
158.0727 2678718.2 2
159.0806 1651713.8 1
162.0915 1461246.1 1
163.0988 2273656 2
//
