MassBank Record: MSBNK-BAFG-CSL23111017134
ACCESSION: MSBNK-BAFG-CSL23111017134
RECORD_TITLE: N-Desmethyltramadol; LC-ESI-QTOF; MS2; 140 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$NAME: N-Desmethyltramadol
CH$COMPOUND_CLASS: Transformation_product; Metabolite
CH$FORMULA: C15H23NO2
CH$EXACT_MASS: 249.1729
CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3
CH$LINK: CAS
73806-55-0
CH$LINK: INCHIKEY
VUMQHLSPUAFKKK-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 6.246 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: splash10-0gvo-9000000000-a3fd0cb9ce7ed23ea2b7
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
30.0338 1.2 44
35.9994 0.6 22
37.0075 2.7 99
38.015 3 110
39.0232 7.5 275
41.0256 0.5 18
41.039 0.6 22
42.034 9.2 337
43.0415 2.1 77
44.0498 27.2 999
49.0071 2.3 84
50.0151 10.1 370
51.0231 10.3 378
52.0304 1.5 55
54.0346 0.5 18
59.9986 0.5 18
61.0069 3.1 113
62.015 7 257
63.0228 13.8 506
64.0303 0.5 18
65.0381 2.5 91
74.0149 1.9 69
75.0226 0.9 33
76.0305 0.9 33
77.0385 2.3 84
78.046 1.2 44
89.0381 1.9 69
102.0472 0.8 29
115.0536 1.3 47
127.0514 0.5 18
//