ACCESSION: MSBNK-BAFG-CSL2311093480
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-054o-9800000000-47f8fdb93066162b3059
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  42.0437 4.1 31
  43.0255 1.4 10
  44.0593 2.5 19
  55.0231 1.4 10
  55.0606 5.8 44
  56.0561 3 22
  58.0712 53.3 408
  64.0351 7.1 54
  65.044 11 84
  67.0581 3.3 25
  69.0747 1.7 13
  70.069 3.1 23
  71.0762 1.9 14
  77.0416 130.4 999
  78.0493 10 76
  79.0572 15.7 120
  80.0525 1.6 12
  81.0649 2.8 21
  82.0676 3.6 27
  83.0869 1.9 14
  84.082 8.8 67
  91.0557 67.1 514
  92.027 61.7 472
  93.0705 4 30
  94.0451 6.5 49
  94.0657 3.7 28
  95.0741 2.7 20
  102.0451 2.1 16
  103.0551 7.3 55
  104.06 1.4 10
  105.0432 2 15
  105.0688 5.3 40
  106.041 4.2 32
  107.0494 65.6 502
  108.0823 2.1 16
  109.0642 5.2 39
  115.0541 27 206
  116.0611 13.7 104
  117.0685 8.6 65
  121.0642 62.3 477
  127.0535 15.8 121
  128.0616 18.8 144
  129.069 15.4 117
  130.0402 1.6 12
  130.0773 1.6 12
  131.0481 6.7 51
  132.0566 2.9 22
  135.044 32.9 252
  135.079 4.7 36
  141.0694 5.6 42
  143.0836 2 15
  144.0565 29.1 222
  145.0636 12.7 97
  146.0725 2.8 21
  147.0801 4.5 34
  153.0703 1.6 12
  157.0659 3 22
  158.0715 11.1 85
  159.0804 21 160
  160.0859 5.1 39
  171.0804 3.4 26
  172.0868 2.1 16
  173.0993 2.6 19
//
