ACCESSION: MSBNK-Eawag-EQ339802
RECORD_TITLE: N-Bisdesmethyl Tramadol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-0d1aba6133abd8cf04f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0698 C6H9+ 1 81.0699 -0.45
  121.0648 C8H9O+ 1 121.0648 -0.34
  187.1116 C13H15O+ 1 187.1117 -0.7
  189.1273 C13H17O+ 1 189.1274 -0.27
  201.1273 C14H17O+ 1 201.1274 -0.31
  218.154 C14H20NO+ 1 218.1539 0.41
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  81.0698 2504068 9
  121.0648 18518704 69
  187.1116 425418.2 1
  189.1273 266762640 999
  201.1273 4065478.8 15
  218.154 15619121 58
//