ACCESSION: MSBNK-Eawag-EQ356508
RECORD_TITLE: N-Desmethyltramadol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00or-9300000000-df3a15820c20f3c89a34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.66
  53.0386 C4H5+ 1 53.0386 0.25
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0386 C5H5+ 1 65.0386 -0.25
  77.0384 C6H5+ 1 77.0386 -2.42
  78.0464 C6H6+ 1 78.0464 -0.02
  89.0386 C7H5+ 1 89.0386 0.49
  91.0543 C7H7+ 1 91.0542 0.48
  92.0256 C6H4O+ 1 92.0257 -0.61
  95.0492 C6H7O+ 1 95.0491 0.51
  102.0465 C8H6+ 1 102.0464 0.67
  103.054 C8H7+ 1 103.0542 -2.1
  105.0446 C6H5N2+ 1 105.0447 -1
  115.0543 C9H7+ 1 115.0542 0.72
  116.062 C9H8+ 1 116.0621 -0.01
  128.062 C10H8+ 1 128.0621 -0.33
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.023 721860.5 318
  53.0386 154832.9 68
  63.0229 587440.2 259
  65.0386 1679345.8 741
  68.0494 120595.4844 53
  77.0384 484667.1 213
  78.0464 2262808.5 999
  89.0386 173611.6 76
  91.0543 1450043.9 640
  92.0256 248977.1 109
  95.0492 801003.3 353
  102.0465 208089.5 91
  103.054 408026.6 180
  105.0446 503666.1 222
  115.0543 1411757 623
  116.062 153432.3 67
  127.0543 119108.0156 52
  128.062 758566.1 334
//