ACCESSION: MSBNK-BAFG-CSL2311108036
RECORD_TITLE: Dextrorphan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004i-9600000000-f56c4ad03475aa6b8dc1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  44.0571 3.9 134
  65.0423 4.5 155
  73.0115 1.1 38
  74.0186 9.9 342
  75.0262 8.1 279
  76.0342 6.7 231
  77.0426 28.9 999
  78.0489 5.5 190
  85.009 0.5 17
  86.017 2.8 96
  87.0253 2.7 93
  88.0328 0.7 24
  89.0409 11.8 407
  91.0559 1.2 41
  98.0153 2.6 89
  99.0248 1 34
  101.04 2.1 72
  102.0481 13.2 456
  103.0546 1.6 55
  113.0403 1.7 58
  114.0468 0.6 20
  115.0546 11.6 400
  125.0384 0.9 31
  126.0476 6.3 217
  127.0546 7.7 266
  128.0629 7.8 269
  137.0391 0.5 17
  139.0554 3.1 107
  150.0478 1.7 58
  151.0543 1.6 55
  152.0617 1.7 58
  155.0565 0.5 17
  163.0538 1.3 44
  164.062 0.7 24
  165.0719 0.7 24
  176.0637 0.4 13
//