ACCESSION: MSBNK-BAFG-CSL2311093477
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4l-5900000000-35de0eea36a9f6ab82db
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  42.0436 3 26
  55.0603 5.9 52
  56.0537 3.7 32
  58.0714 68.7 606
  62.0664 1.7 15
  64.0357 3 26
  65.0425 5.4 47
  67.0587 5.9 52
  68.0555 1.4 12
  69.0746 1.6 14
  70.0699 4.4 38
  71.0762 1.9 16
  72.0857 1.3 11
  77.0421 109.3 964
  78.0484 3.6 31
  79.0568 16.1 142
  80.0536 1.2 10
  81.0606 1.5 13
  81.0721 3.5 30
  82.0686 6.8 60
  83.0879 3 26
  84.0826 11.4 100
  91.056 53.9 475
  92.0274 37.6 331
  93.0713 7.9 69
  94.0458 3.1 27
  94.0663 9.1 80
  95.0734 6.9 60
  103.0535 3.8 33
  105.0702 4.2 37
  106.0419 2.5 22
  107.0496 113.2 999
  108.0798 5.3 46
  109.0648 9.2 81
  110.0965 8.8 77
  115.0545 14 123
  116.0619 6.4 56
  117.0698 5.8 51
  121.065 91.1 803
  127.0537 9.6 84
  128.0624 9.7 85
  129.0697 13.8 121
  130.076 1.5 13
  131.0486 5.1 45
  132.0571 3.1 27
  135.0447 111 979
  141.0704 4 35
  143.0847 1.4 12
  144.057 33.7 297
  145.0641 14.3 126
  146.072 4.1 36
  147.081 13 114
  155.0632 1.3 11
  157.065 3.3 29
  158.073 17.3 152
  159.0808 49.3 435
  160.0877 10.8 95
  171.0805 4.8 42
  172.0866 4.7 41
  173.0977 7.2 63
  186.1045 2.5 22
  201.1264 2.3 20
//