ACCESSION: MSBNK-BAFG-CSL2311093478
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-004l-9400000000-4932b08ed05307257c5b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  42.0441 7.5 55
  43.0265 2.1 15
  43.0524 1.7 12
  44.0596 2.7 20
  55.0599 5.6 41
  56.0548 3.7 27
  58.0713 39.4 292
  64.0353 22.9 169
  65.0432 24.1 178
  66.0507 2.1 15
  67.0578 3.3 24
  70.0676 1.5 11
  77.0418 134.7 999
  78.0491 26.7 198
  79.0562 7.6 56
  84.0832 3.3 24
  89.0405 3.9 28
  91.0559 58.7 435
  92.0272 75.5 559
  94.0431 6.8 50
  94.0656 6.1 45
  102.0456 6.4 47
  103.0546 9.6 71
  105.0684 2.2 16
  106.0418 2.8 20
  107.0494 13.7 101
  109.0639 2.2 16
  115.0539 59.3 439
  116.0619 13.3 98
  117.0687 6.1 45
  121.0644 18.6 137
  126.0458 2.1 15
  127.0534 13.4 99
  128.0619 28.9 214
  129.069 8.1 60
  131.0486 5.6 41
  135.0459 4 29
  141.0705 4 29
  144.0561 10.3 76
  145.0639 3.4 25
  153.0675 1.7 12
  155.064 1.4 10
  157.0647 1.6 11
  158.073 1.5 11
  159.082 2.5 18
//
