ACCESSION: MSBNK-Eawag-EQ339803
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0079-0900000000-7f4d27728c315d4de06b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.7
78.0462 C6H6+ 1 78.0464 -2.58
79.0541 C6H7+ 1 79.0542 -2.23
81.0699 C6H9+ 1 81.0699 -0.21
91.0542 C7H7+ 1 91.0542 -0.51
93.0698 C7H9+ 1 93.0699 -0.5
109.0647 C7H9O+ 1 109.0648 -0.75
121.0648 C8H9O+ 1 121.0648 -0.09
135.0803 C9H11O+ 1 135.0804 -0.82
147.0804 C10H11O+ 1 147.0804 -0.42
157.1014 C12H13+ 1 157.1012 1.23
159.0803 C11H11O+ 1 159.0804 -0.83
160.0889 C11H12O+ 1 160.0883 3.96
173.096 C12H13O+ 1 173.0961 -0.59
187.1116 C13H15O+ 1 187.1117 -0.7
189.1274 C13H17O+ 1 189.1274 -0.17
201.1274 C14H17O+ 1 201.1274 -0.06
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
67.0542 597653.8 5
78.0462 137701.8 1
79.0541 685399 6
81.0699 13109860 128
91.0542 552056.4 5
93.0698 622786.1 6
109.0647 445389.4 4
121.0648 101609960 994
135.0803 190625.2 1
147.0804 2005509.4 19
157.1014 186670.3 1
159.0803 1330486.2 13
160.0889 112223.9 1
173.096 516579.5 5
187.1116 224183.7 2
189.1274 102055744 999
201.1274 1408918.8 13
//
