ACCESSION: MSBNK-BAFG-CSL2311093468
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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-9400000000-e969e700ba8848881c4e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  42.0442 7.2 71
  43.0257 2.7 26
  44.0581 3.4 33
  55.0264 1.1 10
  56.0563 3.4 33
  58.0714 31.6 313
  64.036 28 278
  65.0433 26.5 263
  66.05 3.2 31
  67.0588 2.1 20
  68.0536 1.4 13
  75.0264 1 9
  77.0421 100.6 999
  78.0499 30.2 299
  79.0563 5.8 57
  89.0408 6.7 66
  90.0472 1.2 11
  91.0559 42 417
  92.0276 56.2 558
  94.0421 5.5 54
  94.0667 2.8 27
  101.0386 1 9
  102.0468 9 89
  103.0553 10.1 100
  104.0621 1.5 14
  106.0427 1.5 14
  107.0499 5.1 50
  115.0544 61.6 611
  116.0631 8.2 81
  117.0688 3.1 30
  121.0648 9.1 90
  126.0475 2.6 25
  127.0544 13.6 135
  128.0617 28.6 284
  129.069 5.6 55
  130.0411 1.1 10
  131.049 3.8 37
  141.0696 2.9 28
  144.0568 4.4 43
  145.0646 1.5 14
  152.0598 1.8 17
  153.0699 1.1 10
//
