ACCESSION: MSBNK-BAFG-CSL2311108038
RECORD_TITLE: Dextrorphan; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-0920000000-d6f20e7d27d3bfc616a1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  44.058 6.3 38
  69.0729 2.7 16
  77.0417 3.5 21
  79.0572 3.4 20
  81.0727 3.8 22
  91.0561 4.6 27
  95.0878 1.9 11
  103.0547 2.9 17
  105.0706 13.6 82
  107.0499 17.1 103
  115.0545 6.5 39
  117.0701 5 30
  121.0645 6.9 41
  127.0544 13.2 79
  128.0631 18.3 110
  129.0702 19.8 119
  131.0493 9.1 55
  131.0871 4 24
  133.0659 104.9 634
  141.0706 6 36
  143.0851 1.8 10
  144.0574 7.1 42
  145.0656 47.6 288
  147.0804 3.7 22
  153.0714 1.8 10
  157.0658 165.1 999
  158.0736 2.4 14
  159.0813 36.5 220
  165.0703 3.2 19
  166.0779 2.1 12
  170.073 1.7 10
  171.0814 4.5 27
  171.1167 9.9 59
  181.1013 4.9 29
  185.096 8.5 51
  199.1123 116.3 703
  201.1278 75.2 455
  227.1438 4.8 29
  258.1854 134.1 811
//