ACCESSION: MSBNK-BAFG-CSL2311108046
RECORD_TITLE: Dextrorphan; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-4900000000-8fc549225c86b98dfc25
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  44.058 3.9 54
  65.0434 7 98
  66.0514 0.7 9
  74.0191 3.7 51
  75.0266 5.8 81
  76.034 4.7 66
  77.0424 69.4 975
  78.0495 11.9 167
  79.0572 3 42
  86.0183 1.1 15
  87.0252 1.8 25
  89.0413 15.1 212
  90.0478 0.9 12
  91.0562 6 84
  94.0421 1.3 18
  99.0249 0.7 9
  101.0394 4.5 63
  102.0475 28.2 396
  103.0549 12.2 171
  107.0488 2.2 30
  113.04 2.1 29
  114.0455 1.2 16
  115.0554 39.2 550
  116.0618 1.3 18
  118.0409 2.1 29
  125.0391 1.3 18
  126.0471 12.9 181
  127.0553 36.2 508
  128.0631 71.1 999
  129.0681 1 14
  131.0499 6 84
  137.0386 0.9 12
  138.0478 0.7 9
  139.0551 5.6 78
  141.07 1.7 23
  150.0466 2.4 33
  151.0553 4.3 60
  152.0626 6.9 96
  153.0692 0.9 12
  155.054 1 14
  157.0659 1.1 15
  163.0559 1.4 19
  164.0635 1.9 26
  165.0707 3.1 43
//