MassBank Record: MSBNK-BAFG-CSL2311107068
ACCESSION: MSBNK-BAFG-CSL2311107068
RECORD_TITLE: N-desmethyl-venlafaxine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-006x-8900000000-33338557ae4960c37c3a
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
44.0579 30.9 752
55.0588 0.4 9
65.0414 4 97
67.0577 0.4 9
77.0403 14.6 355
78.0483 9.2 224
78.0685 0.6 14
79.0559 6.1 148
81.0705 3 73
89.0386 0.6 14
91.0555 36.6 891
93.0698 0.6 14
103.0543 2.2 53
104.0617 2.1 51
105.0692 1.3 31
106.0409 1.9 46
107.0487 3.1 75
108.0566 0.6 14
115.0541 13.3 324
116.0613 2.7 65
117.0689 2.1 51
118.0387 0.5 12
119.0822 0.9 21
119.0939 0.5 12
121.0642 41 999
126.046 0.5 12
127.0527 1.7 41
127.0652 0.4 9
128.0614 3.6 87
129.0693 2.3 56
130.0767 0.6 14
131.048 4.7 114
132.0564 3.7 90
134.0591 2.6 63
135.0798 1.1 26
141.0692 2 48
141.0888 0.6 14
143.0477 0.9 21
144.0559 2.5 60
145.0634 1.3 31
146.0739 0.8 19
147.0803 1.8 43
148.0753 2.3 56
149.0825 0.9 21
153.0694 0.6 14
157.0657 0.9 21
158.0731 3.2 77
159.0799 1.8 43
171.08 0.8 19
173.0963 0.7 17
//