MassBank Record: AU158354

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delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
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ACCESSION: AU158354
RECORD_TITLE: delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1583

CH$NAME: delta9-Tetrahydrocannabinol CH$NAME: 6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H30O2 CH$EXACT_MASS: 314.2245802 CH$SMILES: CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)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$LINK: PUBCHEM CID:2978 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2872
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 13.839 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 255.2304 MS$FOCUSED_ION: PRECURSOR_M/Z 313.2173 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0006-0900000000-eeb3ca202dbbce3116b4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 191.1048 C12H15O2- 1 191.1078 -15.48 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 191.1048 336 999 //