ACCESSION: MSBNK-Eawag-EQ356509
RECORD_TITLE: N-Desmethyltramadol; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gdi-9200000000-f05011c5ce01307c8ebc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.66
  53.0386 C4H5+ 1 53.0386 -0.12
  63.0229 C5H3+ 1 63.0229 0.06
  65.0386 C5H5+ 1 65.0386 0.36
  77.0386 C6H5+ 1 77.0386 0.04
  78.0464 C6H6+ 1 78.0464 -0.66
  89.0386 C7H5+ 1 89.0386 0.49
  91.0542 C7H7+ 1 91.0542 0.04
  92.0257 C6H4O+ 1 92.0257 0.58
  95.0491 C6H7O+ 1 95.0491 -0.12
  102.0464 C8H6+ 1 102.0464 -0.21
  103.0543 C8H7+ 1 103.0542 0.42
  105.0448 C6H5N2+ 1 105.0447 0.53
  115.0543 C9H7+ 1 115.0542 0.38
  128.0621 C10H8+ 1 128.0621 0.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 620658.75 300
  51.023 1715832 830
  52.0308 384141.125 186
  53.0386 404457.1 195
  63.0229 1507288.5 729
  64.0307 450039.8438 217
  65.0386 2062956 999
  66.0464 169137.6563 81
  75.0229 108853.6016 52
  77.0386 258436.3 125
  78.0464 1884859.5 912
  89.0386 669726.4 324
  91.0542 1155522.6 559
  92.0257 188646.5 91
  95.0491 1091896.6 528
  102.0464 437007.8 211
  103.0543 243721.9 118
  105.0448 601567.2 291
  115.0543 1840166.9 891
  128.0621 736114.4 356
//