ACCESSION: MSBNK-Eawag-EQ339804
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3398
CH$NAME: N-Bisdesmethyl Tramadol
CH$NAME: 2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO2
CH$EXACT_MASS: 235.15723
CH$SMILES: COC1=CC=CC(=C1)C2(CCCCC2CN)O
CH$IUPAC: InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3
CH$LINK: CAS
541505-91-3
CH$LINK: PUBCHEM
CID:3056578
CH$LINK: INCHIKEY
QNPPIKMBCJUUTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2317896
CH$LINK: COMPTOX
DTXSID40891510
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 236.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 236.1645
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 1.9.6
PK$SPLASH: splash10-00di-1900000000-7eed49768870420fc3e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
55.0542 C4H7+ 1 55.0542 -1.03
67.0541 C5H7+ 1 67.0542 -1.29
77.0383 C6H5+ 1 77.0386 -2.94
78.0463 C6H6+ 1 78.0464 -1.81
79.0542 C6H7+ 1 79.0542 -0.97
81.0699 C6H9+ 1 81.0699 0.04
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.47
95.0492 C6H7O+ 1 95.0491 0.72
106.0412 C7H6O+ 1 106.0413 -1.28
109.0647 C7H9O+ 1 109.0648 -0.47
119.0603 C7H7N2+ 1 119.0604 -0.79
121.0648 C8H9O+ 1 121.0648 0.07
135.0804 C9H11O+ 1 135.0804 -0.08
144.057 C10H8O+ 1 144.057 0.23
145.0647 C10H9O+ 1 145.0648 -0.35
147.0805 C10H11O+ 1 147.0804 0.33
158.0726 C11H10O+ 1 158.0726 -0.23
159.0804 C11H11O+ 1 159.0804 -0.39
160.0884 C11H12O+ 1 160.0883 0.77
173.0963 C12H13O+ 1 173.0961 1.44
189.1274 C13H17O+ 1 189.1274 0.15
201.1276 C14H17O+ 1 201.1274 0.89
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0385 144114.8 1
55.0542 449228.8 3
67.0541 572965.1 3
77.0383 234970.3 1
78.0463 467518.8 3
79.0542 1510081.2 10
81.0699 14983597 104
91.0542 2448088.5 17
93.0699 1376380 9
95.0492 230472.3 1
106.0412 189911.1 1
109.0647 1193604.6 8
119.0603 187647.5 1
121.0648 143287696 999
135.0804 970329.6 6
144.057 514885 3
145.0647 374549.6 2
147.0805 5791899.5 40
158.0726 446789.4 3
159.0804 1684441.4 11
160.0884 207447.4 1
173.0963 406960.4 2
189.1274 15803588 110
201.1276 156763.5 1
//
