ACCESSION: MSBNK-BAFG-CSL23111018557
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00p3-9100000000-c62dce3d98d7e9605401
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  35.9997 0.5 19
  37.0072 3.9 153
  38.0034 0.4 15
  38.0142 3.1 122
  39.0225 25.3 999
  41.0382 12.3 485
  43.0172 0.7 27
  43.0541 0.6 23
  49.0077 0.5 19
  50.0142 2.3 90
  51.0222 11.2 442
  53.0379 1.3 51
  55.0172 0.7 27
  63.0217 1.4 55
  65.038 8.2 323
  66.0448 0.7 27
  67.0534 0.8 31
  74.0138 0.6 23
  75.0221 0.8 31
  76.0309 0.9 35
  77.0377 23.5 927
  78.046 2.1 82
  79.0525 3.9 153
  89.0377 2.8 110
  91.0527 8.7 343
  102.0453 1.2 47
  103.0513 1.2 47
  105.0411 0.7 27
  107.0498 0.7 27
  115.0535 7.8 307
  116.0632 0.4 15
  126.0443 0.6 23
  127.0517 1.5 59
  128.0594 3.4 134
  131.0474 0.6 23
  139.0512 0.8 31
  141.067 0.7 27
  152.0583 1.9 75
  163.0552 0.5 19
  165.0677 0.6 23
//