MassBank Record: MSBNK-BAFG-CSL2311093574
ACCESSION: MSBNK-BAFG-CSL2311093574
RECORD_TITLE: N,O-didesmethyl-venlafaxine; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$NAME: N,O-didesmethyl-venlafaxine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C15H23NO2
CH$EXACT_MASS: 249.1729
CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
CH$LINK: CAS
135308-74-6
CH$LINK: INCHIKEY
MMSWXJSQCAEDLK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 5.659 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
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-9000000000-9e8097b836105e656d13
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
42.0415 1.6 34
42.0494 0.6 13
44.0586 39.9 868
53.0446 3.1 67
55.0225 1.8 39
65.0418 8.6 187
66.0498 1.6 34
67.0582 0.5 10
74.0175 1.4 30
75.0252 1.7 37
76.0323 0.6 13
77.0415 45.9 999
77.0699 0.6 13
77.0797 0.8 17
78.0475 1.7 37
79.0562 4.6 100
81.0344 0.8 17
81.0702 1.3 28
89.0401 5.3 115
90.0447 0.5 10
91.0555 5.4 117
94.0427 0.7 15
102.045 0.8 17
103.053 0.6 13
107.0489 3.6 78
115.0533 6.8 148
119.0476 0.6 13
127.0551 0.9 19
128.0614 0.8 17
//