ACCESSION: MSBNK-BAFG-CSL23111018561
RECORD_TITLE: Dronabinol; 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$NAME: Dronabinol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-006x-4920000000-caf2d4b92b7668be0e50
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  39.0222 4 30
  41.0381 14.3 109
  43.0536 12.8 97
  55.0533 4.1 31
  65.0383 2.8 21
  67.053 15.2 116
  69.0686 19 145
  71.0844 2.6 19
  77.0375 15.9 121
  79.0528 18.2 139
  81.069 43.6 333
  83.0479 2.3 17
  91.0533 20.5 156
  93.0686 39.9 304
  95.0484 6.3 48
  95.0847 4.5 34
  105.0685 11.1 84
  107.0478 8.1 61
  107.084 22 168
  109.0629 8.1 61
  109.1003 14.1 107
  111.0426 5.3 40
  117.0669 1.5 11
  119.085 4.2 32
  121.0637 10.4 79
  121.1017 3.3 25
  123.0428 100.6 768
  123.1163 2.3 17
  129.0698 1.5 11
  131.085 2.8 21
  133.0639 2.4 18
  133.0986 2.1 16
  135.0415 3.5 26
  135.0779 2.6 19
  135.115 17.1 130
  136.0491 2.4 18
  137.0593 15.4 117
  143.0822 1.6 12
  145.0647 1.8 13
  145.0994 1.4 10
  147.0411 2.1 16
  147.0779 2.8 21
  149.0588 2.5 19
  149.0943 2.3 17
  151.0738 4.7 35
  157.1001 1.6 12
  159.0787 3.4 25
  160.0494 2.1 16
  161.0582 6.3 48
  161.0931 2.1 16
  163.0741 4.1 31
  165.0888 8 61
  171.078 2.5 19
  174.0669 4.1 31
  175.0733 5 38
  177.0908 4 30
  177.1252 7.4 56
  181.1216 4.7 35
  185.0945 1.6 12
  187.0737 2.4 18
  188.0807 2.5 19
  189.0889 3.2 24
  193.1207 130.7 999
  202.0988 1.6 12
  205.1201 1.6 12
  207.1366 9.8 74
  217.1196 12.4 94
  219.1355 2.5 19
  221.1524 4.9 37
  227.1395 1.4 10
  231.1376 26.1 199
  233.1526 10.9 83
  235.1681 7.6 58
  241.1598 3.4 25
  245.1525 3.4 25
  247.1691 7.9 60
  259.1679 32.3 246
  273.1831 1.7 12
  315.2303 14.3 109
//