ACCESSION: MSBNK-BAFG-CSL23111018560
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00p3-9200000000-aea624d2656fb6c57d85
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  35.9993 0.9 29
  37.0068 3.6 117
  38.0025 0.6 19
  38.0146 3.8 124
  39.0225 26.8 874
  41.038 17.2 561
  43.0173 0.8 26
  43.0535 0.5 16
  50.0143 3.3 107
  51.022 9.8 319
  53.0377 2.3 75
  55.0172 1.5 48
  55.0535 1.3 42
  62.0141 0.5 16
  63.0208 1.3 42
  65.0374 10.2 333
  66.0443 0.7 22
  67.0525 1.7 55
  75.0208 0.5 16
  76.0307 0.5 16
  77.0376 30.6 999
  78.0453 2.4 78
  79.0528 7.3 238
  81.0698 0.6 19
  89.0378 3.1 101
  91.0532 11.6 378
  94.0372 0.5 16
  95.0491 0.6 19
  102.0466 1.5 48
  103.0528 2.6 84
  105.0452 0.5 16
  105.0698 1.2 39
  107.0471 2.6 84
  115.0518 12.6 411
  116.0583 0.5 16
  117.0684 0.9 29
  126.0452 0.4 13
  127.0525 2 65
  128.0611 4.6 150
  129.069 0.8 26
  131.0471 1.4 45
  139.053 1.2 39
  141.0689 0.7 22
  147.0382 0.6 19
  151.051 0.4 13
  152.0594 1.9 62
  163.0521 0.5 16
  165.0711 0.7 22
//