ACCESSION: MSBNK-Eawag-EQ356507
RECORD_TITLE: N-Desmethyltramadol; LC-ESI-QFT; MS2; CE: 120; 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 3565

CH$NAME: N-Desmethyltramadol
CH$NAME: N-demethyltramadol
CH$NAME: 1-(3-methoxyphenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.17288
CH$SMILES: CNCC1CCCCC1(c2cccc(c2)OC)O
CH$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$LINK: CAS 1018989-94-0
CH$LINK: PUBCHEM CID:198555
CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 171856
CH$LINK: COMPTOX DTXSID50891485

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 250.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
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$SPLASH: splash10-016u-9500000000-2cea82d3ebc02c8393b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  65.0385 C5H5+ 1 65.0386 -0.87
  70.0651 C4H8N+ 1 70.0651 -0.79
  77.0385 C6H5+ 1 77.0386 -1.38
  78.0463 C6H6+ 1 78.0464 -0.79
  91.0543 C7H7+ 1 91.0542 0.59
  95.0491 C6H7O+ 1 95.0491 -0.54
  103.0542 C8H7+ 1 103.0542 0.03
  105.0445 C6H5N2+ 1 105.0447 -1.85
  115.0542 C9H7+ 1 115.0542 -0.67
  116.0619 C9H8+ 1 116.0621 -1.05
  121.0648 C8H9O+ 1 121.0648 -0.01
  128.0619 C10H8+ 1 128.0621 -1.03
  144.0567 C10H8O+ 1 144.057 -1.64
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0385 145448.4 79
  65.0385 800785.7 435
  70.0651 160382.1 87
  77.0385 233310.3 126
  78.0463 836280.5 454
  79.054 200576.875 109
  91.0543 1836849.1 999
  95.0491 659609.3 358
  103.0542 166182.4 90
  105.0445 195355.1 106
  115.0542 862256.9 468
  116.0619 248830.3 135
  121.0648 587723.3 319
  128.0619 477846.2 259
  129.0696 202323.3438 110
  144.0567 117603.3 63
//