ACCESSION: MSBNK-BAFG-CSL2311108033
RECORD_TITLE: Dextrorphan; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004i-6900000000-d6552fa7cd42b6dab1b4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.0578 2.6 43
  44.0667 0.7 11
  65.043 7 116
  66.0513 0.8 13
  74.0194 5.4 90
  75.0261 9.9 165
  76.0344 6.4 106
  77.0424 59.9 999
  78.0497 11.1 185
  79.0571 1.8 30
  86.0171 1.7 28
  87.0246 3.1 51
  88.0331 1.4 23
  89.0402 17.6 293
  90.0476 0.9 15
  91.0558 4.5 75
  94.0429 0.7 11
  98.0167 1.3 21
  99.0235 1 16
  101.0401 4.5 75
  102.0474 26.6 443
  103.0546 6.6 110
  107.0496 1.1 18
  113.0394 2.6 43
  114.0465 1 16
  115.0549 31.8 530
  116.0644 0.9 15
  118.0431 1.1 18
  125.0402 1.1 18
  126.0472 11.2 186
  127.0546 24.7 411
  128.0624 40.6 677
  131.0503 2.8 46
  138.0471 0.6 10
  139.0544 5.5 91
  141.0711 0.8 13
  150.047 2.6 43
  151.0552 3.4 56
  152.0623 5.4 90
  163.0548 2.4 40
  164.0632 1.4 23
  165.0683 1.7 28
//