ACCESSION: MSBNK-BAFG-CSL2311093474
RECORD_TITLE: Tramadol-N-oxide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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-9500000000-30a2f12316bd9ccf7fac
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0447 5 34
  43.0264 1.8 12
  44.0582 2.3 15
  55.0597 5.3 36
  56.0561 4.2 28
  58.0715 46.6 320
  64.0359 14.8 101
  65.043 18.3 125
  66.0521 1.5 10
  67.0579 3.2 21
  70.069 2 13
  77.0419 145.4 999
  78.0495 19.7 135
  79.0576 11.3 77
  80.0531 1.7 11
  82.0692 2.1 14
  84.0834 4.7 32
  89.0401 2.6 17
  91.0564 66.3 455
  92.0276 73.2 502
  93.0717 2.5 17
  94.0443 8.7 59
  94.0662 5.5 37
  102.0468 4.4 30
  103.0549 9.5 65
  104.0619 1.7 11
  105.0438 1.7 11
  105.0709 3.1 21
  106.0408 5.4 37
  107.0495 32.6 223
  109.0656 3.7 25
  115.0543 48.3 331
  116.0618 15.9 109
  117.0696 8.7 59
  121.0651 36.9 253
  127.0542 15.5 106
  128.062 23.7 162
  129.0698 11.6 79
  130.0407 1.6 10
  130.0777 1.9 13
  131.0493 7.5 51
  132.0548 1.6 10
  135.0454 11.2 76
  135.0791 1.7 11
  141.0696 4.8 32
  144.0572 17.9 122
  145.0641 6.7 46
  146.0735 1.7 11
  157.0629 2.5 17
  158.0735 4.3 29
  159.0809 7.3 50
  171.0808 2.7 18
//
