MassBank Record: MSBNK-BAFG-CSL2311107074
ACCESSION: MSBNK-BAFG-CSL2311107074
RECORD_TITLE: N-desmethyl-venlafaxine; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: N-desmethyl-venlafaxine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS
149289-30-5
CH$LINK: INCHIKEY
MKAFOJAJJMUXLW-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.444 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004l-9400000000-5b3a798e84627a95c93a
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
44.0573 26.6 999
51.0277 2.1 78
52.0351 0.6 22
53.0441 0.6 22
55.0595 0.4 15
65.0415 8.9 334
67.0548 0.4 15
76.036 0.5 18
77.0404 21.9 822
78.0486 25.2 946
79.0553 4.8 180
81.0731 2 75
89.0396 1.7 63
91.0546 23.3 875
91.094 0.6 22
93.0685 0.5 18
102.0462 1.5 56
103.0527 4.8 180
104.0594 2.3 86
106.0395 2.3 86
106.0641 0.6 22
107.0476 2.3 86
115.053 15.9 597
116.06 1.5 56
117.0674 0.9 33
117.0907 0.4 15
118.0415 0.4 15
119.0503 0.6 22
121.0635 15.9 597
127.0538 1.9 71
128.0615 4.6 172
129.0681 1.4 52
131.0476 4.2 157
132.0562 0.8 30
134.0567 0.5 18
141.0693 1.3 48
144.0577 0.7 26
146.0642 0.6 22
148.0766 0.6 22
157.0664 0.7 26
//