ACCESSION: MSBNK-BAFG-CSL23111018562
RECORD_TITLE: Dronabinol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00ou-9300000000-12dbf598de1042704b93
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  37.0066 2.6 56
  38.0148 2.8 61
  39.0223 25.9 567
  41.038 28.4 622
  43.0173 2 43
  43.0535 2.7 59
  50.0137 1.2 26
  51.0224 7.4 162
  53.0371 3.4 74
  55.0169 3.8 83
  55.0532 1.9 41
  65.0376 13.1 286
  66.0461 0.9 19
  67.0535 8.1 177
  68.9955 0.7 15
  69.0323 0.5 10
  69.0697 0.8 17
  77.0377 45.6 999
  78.0457 2.8 61
  79.0534 17.8 389
  80.0612 0.9 19
  81.0321 0.8 17
  81.0687 3.6 78
  83.0103 0.5 10
  89.0367 1.3 28
  90.0456 0.6 13
  91.0526 25.1 549
  93.0694 1.3 28
  94.0392 1.5 32
  95.0477 1.6 35
  102.0453 0.6 13
  103.0542 4.7 102
  104.0597 0.8 17
  105.0435 1.1 24
  105.0675 5.2 113
  107.048 6.6 144
  108.0534 1.6 35
  115.0537 11.5 251
  116.0612 1.5 32
  117.0676 2.3 50
  119.0477 0.7 15
  123.0428 1.8 39
  126.0461 0.6 13
  127.0536 2.3 50
  128.0601 6.1 133
  129.0697 1.9 41
  131.0477 3 65
  141.0682 2.5 54
  144.0553 0.9 19
  145.0634 1.5 32
  147.0418 1.3 28
  151.0568 0.6 13
  152.0596 1.8 39
  153.0699 1.6 35
  155.0581 0.6 13
  157.0639 0.6 13
  160.0492 1.9 41
  161.0564 1 21
  165.0689 1.1 24
  168.0522 0.6 13
  169.062 0.6 13
  173.0589 1.1 24
  174.0642 0.6 13
  181.0629 0.6 13
  186.0695 0.5 10
  187.0709 0.7 15
//