ACCESSION: MSBNK-BAFG-CSL2311093476
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-00ou-9300000000-c058a5aa0b204ef794a2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42.0437 7.2 98
  43.0263 2 27
  43.0512 1.4 19
  44.0609 3.2 43
  55.0598 3.6 49
  56.0553 2.8 38
  58.0713 22.9 312
  60.05 1.1 15
  62.0668 0.8 10
  64.0356 22.7 309
  65.0432 23.3 317
  66.0506 2.6 35
  67.0572 1.7 23
  75.0262 1.6 21
  76.0341 1.5 20
  77.0417 73.2 999
  77.0718 0.9 12
  78.0495 26.3 358
  79.0567 3 40
  84.0843 0.9 12
  89.0405 8.4 114
  91.056 29.9 408
  92.0271 35.9 489
  94.042 4.7 64
  94.0648 1.3 17
  101.0386 1.2 16
  102.046 8.1 110
  103.0542 5.5 75
  105.0727 1 13
  106.0407 1 13
  107.0501 1.5 20
  115.0541 54 736
  116.0609 4.9 66
  117.0702 1.6 21
  121.0646 3.1 42
  126.0452 2.6 35
  127.0533 9 122
  128.061 21.2 289
  129.0693 2.4 32
  131.0504 2 27
  141.0709 1.9 25
  144.0556 1.3 17
  152.0611 1.7 23
  155.0655 1 13
//
