ACCESSION: MSBNK-BAFG-CSL23111018564
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-006x-6900000000-32b80f45f1ab45ca88ed
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  39.0223 8.1 63
  41.0381 23.6 185
  43.0175 1.6 12
  43.0536 16.8 132
  55.0172 2.9 22
  55.0536 8.9 69
  57.0686 1.8 14
  65.0376 4.3 33
  67.053 23.3 183
  69.0325 2.8 22
  69.0688 22.5 176
  71.0844 1.6 12
  77.0377 27.4 215
  79.0534 28.8 226
  81.0329 1.7 13
  81.069 51.2 402
  83.0113 2.2 17
  83.0484 2.5 19
  91.0531 38.1 299
  93.0686 37.7 296
  95.0484 15.2 119
  95.0838 6.2 48
  103.0533 1.7 13
  105.0351 1.3 10
  105.0683 14.7 115
  107.0477 13.3 104
  107.0839 25.1 197
  108.0558 1.9 14
  109.0263 1.6 12
  109.0627 13 102
  109.0998 8.5 66
  111.0427 4.5 35
  115.0525 2.3 18
  117.0682 3.3 25
  119.0477 1.5 11
  119.0842 8.1 63
  121.0636 11.3 88
  121.0993 3.9 30
  123.043 127.1 999
  124.0513 1.3 10
  128.0594 2.2 17
  129.0703 2.9 22
  131.0838 3.6 28
  133.0652 2.8 22
  135.0413 2.3 18
  135.0774 2.5 19
  135.1148 4 31
  136.0495 5.1 40
  137.0581 19.7 154
  141.0684 1.4 11
  142.0759 1.6 12
  143.0837 2.3 18
  145.0619 3 23
  145.0979 1.8 14
  147.0429 5.8 45
  147.0771 2.4 18
  149.0604 2.3 18
  149.0954 1.5 11
  151.0757 2.1 16
  159.0792 3 23
  160.0511 4.9 38
  161.058 8 62
  161.0966 1.6 12
  162.0642 1.6 12
  163.0744 2.3 18
  165.0889 4.2 33
  171.078 2.1 16
  173.0597 2.2 17
  174.0663 8.1 63
  175.0727 6.2 48
  177.0903 1.9 14
  177.1275 5.1 40
  185.0929 1.5 11
  187.0742 3.8 29
  188.0802 3.3 25
  189.0874 1.6 12
  189.1238 1.7 13
  193.1216 58 455
  201.0913 1.7 13
  202.0977 3.1 24
  207.1364 1.9 14
  217.1206 10.7 84
  231.1349 12.3 96
  233.1509 1.3 10
  241.1549 1.4 11
  245.1538 2.1 16
  259.1646 5.5 43
//