ACCESSION: MSBNK-BAFG-CSL2311108045
RECORD_TITLE: Dextrorphan; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-3900000000-cb760b9f249659f299bc
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  44.0574 3.6 28
  65.0433 7.2 57
  74.018 1.9 15
  75.0258 5 39
  76.0342 3 23
  77.0422 72.6 579
  78.0494 8.7 69
  79.0568 5.5 43
  89.0405 13.7 109
  91.0559 9.7 77
  94.0426 1.3 10
  101.0387 5.6 44
  102.0475 24.9 198
  103.0552 20.2 161
  105.0707 2.3 18
  107.0494 5.1 40
  113.0378 1.9 15
  114.0468 1.8 14
  115.0549 46.6 372
  116.0616 2.6 20
  118.0417 2.7 21
  126.0461 13.9 111
  127.0548 52.8 421
  128.0629 125.1 999
  129.07 3.6 28
  131.0493 13.2 105
  139.0543 7.5 59
  141.0689 4.3 34
  144.0556 2.2 17
  150.0464 1.8 14
  151.0546 5 39
  152.0624 9.4 75
  153.07 1.6 12
  155.0559 2.3 18
  157.0646 5 39
  163.0561 1.4 11
  164.065 2.4 19
  165.0708 5.8 46
//