MassBank Record: AU158301

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delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU158301
RECORD_TITLE: delta9-Tetrahydrocannabinol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 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$CHROMATOGRAPHY: RETENTION_TIME 13.776 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 315.2337 MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 MS$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$SPLASH: splash10-014i-0009000000-1220d7a154f5008ab8aa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 193.1225 C12H17O2+ 1 193.1223 0.86 221.1544 C14H21O2+ 1 221.1536 3.78 259.1709 C17H23O2+ 1 259.1693 6.15 315.2338 C21H31O2+ 1 315.2319 6.02 316.2371 C20[13]CH31O2+ 1 316.2358 4.15 317.2393 C19[13]C2H31O2+ 1 317.2391 0.63 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 193.1225 988 7 221.1544 1012 7 259.1709 1232 9 315.2338 126644 999 316.2371 28108 221 317.2393 3896 30 //