ACCESSION: MSBNK-BAFG-CSL23111018556
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004l-9200000000-f1da7ff9ca44486c045a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  35.9995 0.6 16
  37.0068 3.5 95
  38.003 0.6 16
  38.0144 2.9 78
  39.0224 25.7 697
  41.0382 23.2 629
  43.0168 1.2 32
  43.0544 1.5 40
  50.0138 1.7 46
  51.0219 8.8 238
  53.0381 2.4 65
  55.0168 1.9 51
  55.0542 1.5 40
  63.0221 1.1 29
  65.0376 12 325
  66.0452 0.8 21
  67.0532 4.2 114
  68.9962 0.7 19
  69.0325 0.5 13
  77.0376 36.8 999
  78.0448 2.6 70
  79.053 12.9 350
  81.0697 1.1 29
  89.0379 2 54
  91.0531 19.2 521
  93.068 0.5 13
  95.0466 0.8 21
  102.0454 1.2 32
  103.0524 4.2 114
  105.0433 0.5 13
  105.0684 2.5 67
  107.047 4.9 133
  108.0532 0.5 13
  115.0524 11.9 323
  116.0609 1 27
  117.0686 1 27
  123.0443 0.9 24
  126.0489 0.6 16
  127.0527 2.1 57
  128.0607 5.7 154
  129.0683 1.2 32
  131.0483 2.2 59
  139.0528 0.8 21
  141.0672 1.7 46
  144.0559 0.9 24
  145.0621 0.4 10
  147.0405 1.1 29
  152.0593 1.7 46
  153.0663 1.3 35
  157.06 0.6 16
  160.057 0.5 13
  165.0669 0.9 24
  173.0571 1 27
  178.072 0.4 10
  181.0645 0.7 19
//