ACCESSION: MSBNK-BAFG-CSL23111018563
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 30 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$NAME: Dronabinol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.2246
CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
CH$LINK: CAS 1972-08-3
CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.589 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$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$SPLASH: splash10-0006-2971000000-88ad2ca40d3d6cd477ef
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0537 7.8 18
  67.0536 7.6 18
  69.069 14.8 35
  71.0839 5.6 13
  77.0376 8 19
  79.053 15 36
  81.0689 74.7 180
  91.0532 9.7 23
  93.0688 76.5 184
  95.0847 5.1 12
  105.0694 4.8 11
  107.084 44.4 107
  109.0644 4.3 10
  109.1 34.8 84
  111.0429 9.6 23
  119.0844 5.6 13
  121.0637 6.9 16
  123.0432 62.9 151
  123.1161 12 28
  135.1155 88.7 214
  137.0592 16.5 39
  149.0591 5.9 14
  151.0734 10.5 25
  159.0774 5.3 12
  163.0737 8.1 19
  165.0903 18.9 45
  177.0895 7.5 18
  177.1263 14.8 35
  181.121 31.9 77
  189.089 8.7 21
  193.122 413.6 999
  205.1197 5.4 13
  207.1378 54 130
  217.1205 33.7 81
  219.1368 13.1 31
  221.1536 50.2 121
  227.1419 6.8 16
  231.1368 59.1 142
  233.153 70.8 171
  235.169 70.2 169
  241.1577 7.9 19
  245.1537 21.7 52
  247.169 50.4 121
  259.1696 198 478
  273.1852 20 48
  315.2321 173.1 418
//