ACCESSION: MSBNK-BAFG-CSL23111018553
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$SPLASH: splash10-0006-3920000000-03c3efd6dac1c672067e
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  39.0226 3.7 18
  41.0379 11.4 56
  43.0536 16.5 81
  55.054 5.9 29
  65.0382 2.4 11
  67.0536 14.4 71
  69.069 25.6 126
  71.0841 5.3 26
  77.0372 14.4 71
  79.0528 22.1 109
  81.0689 62.3 307
  83.0482 3.6 17
  91.0528 25.1 124
  93.0687 56.1 277
  95.0479 9.4 46
  95.0846 6.3 31
  105.0689 10.1 49
  107.0475 9.5 46
  107.0837 36.1 178
  109.0642 11.9 58
  109.1 20.9 103
  111.0421 6.3 31
  119.0849 7.3 36
  121.0639 12.5 61
  121.0996 4.3 21
  123.0427 141.5 699
  123.1156 3.6 17
  131.0843 3.5 17
  133.0624 2.7 13
  133.1023 2.2 10
  135.0417 3.5 17
  135.0803 5.1 25
  135.1151 21.3 105
  136.0517 2.1 10
  137.0579 25.4 125
  143.085 2.8 13
  145.0647 2.9 14
  147.041 2.6 12
  147.0796 3.9 19
  149.059 5.3 26
  149.0936 2.2 10
  151.074 7.4 36
  159.079 6.3 31
  161.0575 7.3 36
  161.0946 4.4 21
  163.0749 6.7 33
  165.0889 11.5 56
  171.078 4.1 20
  174.0651 4.6 22
  175.0739 6.3 31
  177.0911 7.4 36
  177.1263 12 59
  181.1197 4.6 22
  188.0822 3.4 16
  189.0886 5.7 28
  189.125 2.3 11
  193.1212 202.1 999
  202.0978 2.4 11
  205.1189 2.5 12
  207.1363 15.5 76
  217.1212 22.8 112
  219.1332 2.7 13
  221.1514 6.1 30
  231.136 32.4 160
  233.1515 16.2 80
  235.1676 10 49
  241.1582 4.2 20
  245.1498 7.1 35
  247.1683 10.3 50
  259.1675 44 217
  315.2346 3.2 15
//