ACCESSION: MSBNK-BAFG-CSL23111018549
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0096-9700000000-ed4e7493434435dc179f
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  37.0065 1.3 22
  38.0146 0.9 15
  39.0226 11.3 198
  41.0383 27.2 476
  43.0164 1.5 26
  43.0538 12.2 213
  51.0217 1 17
  53.0377 2.7 47
  55.0172 4.1 71
  55.0535 5.5 96
  57.0685 1.3 22
  65.0375 8.3 145
  67.0535 24.7 432
  68.9974 0.6 10
  69.0319 2.5 43
  69.069 13 227
  77.0376 39.9 699
  79.0528 29.1 510
  80.0599 1.1 19
  81.0324 1.5 26
  81.0692 30.2 529
  83.0116 1.9 33
  83.0474 1.1 19
  91.0532 40.8 715
  92.061 0.7 12
  93.0316 0.9 15
  93.0688 18.8 329
  95.0482 13.6 238
  95.0835 2.3 40
  103.0518 3.2 56
  105.0407 1 17
  105.0691 13.8 241
  107.0477 13.5 236
  107.0844 8.8 154
  108.0558 3.9 68
  109.0277 1.2 21
  109.0639 9 157
  109.1003 2.8 49
  111.0428 2.2 38
  115.0541 3.7 64
  116.0602 1.1 19
  117.0693 2.6 45
  119.0522 1.7 29
  119.0847 3.3 57
  121.0639 5.5 96
  121.0992 2.2 38
  123.0427 57 999
  127.0514 1.6 28
  128.0606 3.7 64
  129.0688 1.9 33
  130.0758 0.6 10
  131.0472 2.2 38
  131.0847 2 35
  132.0548 0.7 12
  133.0635 2.5 43
  133.0993 1.1 19
  135.0425 1.4 24
  135.08 0.9 15
  136.0505 6.5 113
  137.058 8.8 154
  141.0688 3.1 54
  142.0754 1.3 22
  143.0824 0.9 15
  144.0576 1.3 22
  145.0633 2.5 43
  145.1004 1 17
  147.0425 4.3 75
  147.0777 1.4 24
  153.068 0.7 12
  155.0835 0.7 12
  157.0605 1.1 19
  157.0982 0.6 10
  158.0731 1 17
  159.0441 0.7 12
  159.0773 1.5 26
  160.0509 5.2 91
  161.0571 5.7 99
  161.0709 0.7 12
  162.0636 0.7 12
  165.0719 0.6 10
  165.0908 0.7 12
  169.0703 0.8 14
  171.0805 1.7 29
  173.0571 3 52
  174.065 6.9 120
  175.0765 2.7 47
  177.1264 1.8 31
  184.0834 0.6 10
  184.0953 0.8 14
  185.0924 0.7 12
  187.0751 5 87
  188.0787 1.1 19
  188.0898 0.7 12
  193.121 7.9 138
  201.0864 0.6 10
  202.097 1.5 26
  217.1192 1.4 24
  231.1405 2.4 42
  259.1646 0.6 10
//