MassBank Record: UF410303



 Tramadol; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410303
RECORD_TITLE: Tramadol; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4103

CH$NAME: Tramadol CH$NAME: (1R,2R)-2-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H25NO2 CH$EXACT_MASS: 263.1885 CH$SMILES: COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: CHEBI 75725 CH$LINK: KEGG C07153 CH$LINK: PUBCHEM CID:33741 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N CH$LINK: CHEMSPIDER 31105
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.697 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0002-0090000000-1336e1f66542750cc1de PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 187.1115 C13H15O+ 1 187.1117 -1.04 246.1855 C16H24NO+ 1 246.1852 0.9 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 187.1115 9743.8 51 246.1855 188824.4 999 //