ACCESSION: MSBNK-BAFG-CSL2311093481
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-9200000000-2aed2ec464510a3c7cc2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  42.0438 7.8 367
  43.0256 1.6 75
  43.0503 0.8 37
  44.0579 2.2 103
  53.0446 0.7 32
  56.0551 1 47
  58.0714 11.1 523
  60.0065 1.3 61
  60.0491 1.6 75
  64.0356 8.1 381
  65.0429 13.8 650
  66.0497 1.5 70
  67.0586 0.6 28
  74.0189 3.7 174
  75.0259 2.9 136
  76.0332 2.5 117
  77.0413 21.2 999
  77.0741 0.7 32
  78.0496 9.7 457
  79.0571 0.7 32
  86.0178 0.9 42
  87.0264 0.7 32
  89.0403 10.1 475
  91.0556 6.1 287
  92.026 4 188
  94.0421 0.8 37
  102.0465 4.3 202
  103.0547 0.8 37
  115.0541 18.3 862
  126.0457 1.9 89
  127.055 2.8 131
  128.0622 4.5 212
//