ACCESSION: MSBNK-BAFG-CSL2311093473
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4r-4910000000-3fcb1efa009dad57efcd
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  42.0432 1.9 10
  55.0602 3.5 19
  58.0718 90.1 509
  62.0662 2.4 13
  65.0427 2.8 15
  67.0595 5.4 30
  68.0537 1.8 10
  69.0738 1.9 10
  70.0681 3.1 17
  71.0756 2.4 13
  72.0845 1.9 10
  74.0647 3.3 18
  77.0418 48.4 273
  78.05 1.9 10
  79.0577 10.5 59
  81.0718 3.8 21
  82.0676 8.2 46
  83.0883 2.9 16
  84.083 8.6 48
  91.0561 28.2 159
  92.0271 19.8 111
  93.0713 8.4 47
  94.0437 3 16
  94.0654 5.3 29
  95.0741 6 33
  105.0699 3.4 19
  107.0498 72 406
  108.0811 5.5 31
  109.0641 8.9 50
  110.0967 38.5 217
  115.0545 7 39
  116.0615 3.3 18
  117.0699 2.6 14
  121.0647 77.7 439
  127.0546 5.1 28
  128.062 5.2 29
  129.0697 8.1 45
  131.0496 2.9 16
  132.0576 1.9 10
  135.0442 176.8 999
  135.0792 5.4 30
  137.0587 2.3 12
  141.0708 2.5 14
  144.0563 20.1 113
  145.0647 11.1 62
  146.0728 3.1 17
  147.0797 14.8 83
  157.065 1.8 10
  158.0723 12.3 69
  159.0801 61 344
  160.0883 9.8 55
  171.0803 3.1 17
  172.0866 4.3 24
  173.0967 14.2 80
  186.1034 2.2 12
  191.1071 4.3 24
  201.128 41.5 234
  262.1805 60.7 342
  280.1914 27.4 154
//