ACCESSION: MSBNK-BAFG-CSL2311108044
RECORD_TITLE: Dextrorphan; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
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$NAME: Dextrorphan
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₇H₂₃NO
CH$EXACT_MASS: 257.178
CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O
CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
CH$LINK: CAS 125-73-5
CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 5.969 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 258.1852
MS$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$SPLASH: splash10-004i-2900000000-8e8d29030410c0b7807a
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.0572 6.1 34
  65.0429 4.9 27
  75.0275 2.5 14
  77.0426 70.2 395
  78.0495 5.4 30
  79.0573 9.7 54
  89.0404 8.5 47
  91.0564 13.5 75
  94.0431 2.2 12
  101.0403 4.8 27
  102.0474 15.1 84
  103.0556 27.6 155
  105.0707 6.6 37
  107.0501 7.7 43
  115.0553 52.6 296
  116.0625 5 28
  118.0416 2.9 16
  126.047 11.8 66
  127.0553 76.4 429
  128.0635 177.5 999
  129.0706 11.3 63
  131.05 23.5 132
  139.0547 7.8 43
  141.0707 7.1 39
  144.0578 5.1 28
  151.0545 3.1 17
  152.0629 13.1 73
  153.0693 2.4 13
  155.0585 2.9 16
  157.0658 20.6 115
  165.0695 9.1 51
  169.0666 1.8 10
//