ACCESSION: MSBNK-BAFG-CSL2311093469
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Tramadol-N-oxide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C16H25NO3
CH$EXACT_MASS: 279.1834
CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1
CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
CH$LINK: CAS 147441-56-3
CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.334 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00or-9300000000-a6ab4c77730d507de55d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  42.0425 7.9 133
  43.0258 1.9 32
  43.0512 0.9 15
  44.0603 3.4 57
  55.0227 0.8 13
  56.0553 2.7 45
  58.0717 21.9 369
  60.0033 0.7 11
  60.0476 2.2 37
  64.0359 24 404
  65.0437 22.6 381
  66.0515 2.7 45
  67.0581 0.8 13
  68.0546 0.6 10
  74.0193 1.3 21
  75.0269 2.1 35
  76.0353 2.3 38
  77.042 59.2 999
  78.0493 24.1 406
  79.0563 1.9 32
  89.0408 9.3 156
  90.0491 1.1 18
  91.0561 21.7 366
  92.0273 24.6 415
  94.0426 2.8 47
  94.0659 1.1 18
  101.0388 1 16
  102.0478 7.8 131
  103.0537 4.9 82
  107.0488 0.9 15
  115.0547 44.9 757
  116.0629 2.5 42
  117.0719 0.6 10
  121.0648 1 16
  126.0461 2.1 35
  127.0547 7.1 119
  128.0626 16.3 275
  129.0735 1 16
  131.0517 1.2 20
  141.07 1.2 20
  144.0597 0.7 11
  152.0611 1.7 28
//
